ISDA: 1USN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IN9

IUPAC Name: 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)Nc1nncs1

InChI: InChI=1S/C11H12N4OS/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16)

InChI Key: CMVXDTZLAMQERS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 F5 N5 O2 S2

Molecular weight: 427.373

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	2,3,4,5,6-pentafluoro-N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
OpenEye OEToolkits	1.5.0	(2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2c(F)c(F)c(F)c(F)c2F
SMILES_CANONICAL	CACTVS	3.341	CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
SMILES	CACTVS	3.341	CNC(=O)[CH](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc2sc(S)nn2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CNC(=O)[C@H](Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
SMILES	OpenEye OEToolkits	1.5.0	CNC(=O)C(Cc1c(c(c(c(c1F)F)F)F)F)NC(=O)Nc2nnc(s2)S
InChI	InChI	1.03	InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChIKey	InChI	1.03	HZAXNPDJVFUGDS-BYPYZUCNSA-N

Chemical Database Mapping