ISDA: 5QQE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: N5S

IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCc1ccco1)Nc1ccon1

InChI: InChI=1S/C11H13N3O3/c15-11(13-10-5-8-17-14-10)12-6-1-3-9-4-2-7-16-9/h2,4-5,7-8H,1,3,6H2,(H2,12,13,14,15)

InChI Key: CRPLBQBMYIZNPM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 F3 N3 O4

Molecular weight: 347.290

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
OpenEye OEToolkits	2.0.6	1-(5-methyl-1,2-oxazol-3-yl)-3-[(3~{S})-4,4,4-tris(fluoranyl)-3-(5-methylfuran-2-yl)-3-oxidanyl-butyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
InChI	InChI	1.03	InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1
InChIKey	InChI	1.03	SFFCNDTYNHNJBV-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1
SMILES	CACTVS	3.385	Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O

Chemical Database Mapping

Database	Reference ID
PubChem	93906502
ZINC	ZINC000042758304