(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

C19H21N5OS — CID 31107839

IUPAC(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H21N5OS/c1-13(26-19-23-22-17-10-3-2-4-12-24(17)19)18(25)21-16-9-5-8-15-14(16)7-6-11-20-15/h5-9,11,13H,2-4,10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyDMSVFJCBXSHYNV-ZDUSSCGKSA-N
MW367.48 g/mol
LogP3.67
Rot. Bonds4

About (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (PubChem CID 31107839) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
PubChem CID31107839
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESC[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C19H21N5OS/c1-13(26-19-23-22-17-10-3-2-4-12-24(17)19)18(25)21-16-9-5-8-15-14(16)7-6-11-20-15/h5-9,11,13H,2-4,10,12H2,1H3,(H,21,25)/t13-/m0/s1
InChIKeyDMSVFJCBXSHYNV-ZDUSSCGKSA-N
XLogP3.67
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide with MolForge

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Related Compounds

(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
(2S)-N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876639
2-methylsulfanyl-N-quinolin-5-ylpropanamide
CID 47188211
(2R)-N-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
(2R)-2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34854474
2-(1-phenylimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 42944877
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877217
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 43058510
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 55772201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (CID 31107839) is (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is C[C@H](Sc1nnc2n1CCCCC2)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The InChIKey is DMSVFJCBXSHYNV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13(26-19-23-22-17-10-3-2-4-12-24(17)19)18(25)21-16-9-5-8-15-14(16)7-6-11-20-15/h5-9,11,13H,2-4,10,12H2,1H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide has a molecular weight of 367.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 31107839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).