ISDA: 9Q8G

A1I4I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I4I

IUPAC Name: (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[5-(5-cyclopropylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ncc(C2CC2)cc1-c1nnc(C2(c3ccc(N4CCC[C@@H](NCC5CC5)C4)cn3)COC2)s1

InChI: InChI=1S/C27H32N6OS/c1-2-22(29-11-18-3-4-18)15-33(9-1)23-7-8-24(30-14-23)27(16-34-17-27)26-32-31-25(35-26)21-10-20(12-28-13-21)19-5-6-19/h7-8,10,12-14,18-19,22,29H,1-6,9,11,15-17H2/t22-/m1/s1

InChI Key: VNVWDHXSQRPHCU-JOCHJYFZSA-N

Physiochemical Descriptor:

Formula: C27 H32 N6 O S

Molecular weight: 488.648

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[5-(5-cyclopropylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H32N6OS/c1-2-22(29-11-18-3-4-18)15-33(9-1)23-7-8-24(30-14-23)27(16-34-17-27)26-32-31-25(35-26)21-10-20(12-28-13-21)19-5-6-19/h7-8,10,12-14,18-19,22,29H,1-6,9,11,15-17H2/t22-/m1/s1
InChIKey	InChI	1.06	VNVWDHXSQRPHCU-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@H](CN(C1)c2ccc(nc2)C3(COC3)c4sc(nn4)c5cncc(c5)C6CC6)NCC7CC7
SMILES	CACTVS	3.385	C1C[CH](CN(C1)c2ccc(nc2)C3(COC3)c4sc(nn4)c5cncc(c5)C6CC6)NCC7CC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ncc1N2CCC[C@H](C2)NCC3CC3)C4(COC4)c5nnc(s5)c6cc(cnc6)C7CC7
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1N2CCCC(C2)NCC3CC3)C4(COC4)c5nnc(s5)c6cc(cnc6)C7CC7

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