2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C29H24ClN7OS2 — CID 42769791

IUPAC2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C29H24ClN7OS2/c30-23-10-4-11-24(16-23)37-26(15-21-7-2-1-3-8-21)34-35-29(37)40-20-27-33-25(19-39-27)28(38)36(14-6-12-31)18-22-9-5-13-32-17-22/h1-5,7-11,13,16-17,19H,6,14-15,18,20H2
InChIKeyVAUXPLKHALTZLS-UHFFFAOYSA-N
MW586.15 g/mol
LogP6.21
Rot. Bonds11

About 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42769791) has the molecular formula C29H24ClN7OS2 and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID42769791
Molecular FormulaC29H24ClN7OS2
Molecular Weight586.15 g/mol
Exact Mass585.12
IUPAC Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C29H24ClN7OS2/c30-23-10-4-11-24(16-23)37-26(15-21-7-2-1-3-8-21)34-35-29(37)40-20-27-33-25(19-39-27)28(38)36(14-6-12-31)18-22-9-5-13-32-17-22/h1-5,7-11,13,16-17,19H,6,14-15,18,20H2
InChIKeyVAUXPLKHALTZLS-UHFFFAOYSA-N
XLogP6.21
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-tert-butyl-1,3-thiazole-4-carboxamide
CID 42769790
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3934124
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3611680
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 42734661
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3882288
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3898038
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42769539
N-(2-cyanoethyl)-4-phenyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-2-carboxamide
CID 71999371
N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3970750
N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3957022
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42769791) is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VAUXPLKHALTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7OS2/c30-23-10-4-11-24(16-23)37-26(15-21-7-2-1-3-8-21)34-35-29(37)40-20-27-33-25(19-39-27)28(38)36(14-6-12-31)18-22-9-5-13-32-17-22/h1-5,7-11,13,16-17,19H,6,14-15,18,20H2.
What are the key properties of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 586.15 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42769791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).