N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C35H31N5O2S2 — CID 3970750

IUPACN-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(CCc4ccccc4)Cc4ccccc4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C35H31N5O2S2/c1-42-30-19-11-16-28(22-30)33-37-38-35(40(33)29-17-9-4-10-18-29)44-25-32-36-31(24-43-32)34(41)39(23-27-14-7-3-8-15-27)21-20-26-12-5-2-6-13-26/h2-19,22,24H,20-21,23,25H2,1H3
InChIKeyKMKQXBKCXKOCIH-UHFFFAOYSA-N
MW617.80 g/mol
LogP7.58
Rot. Bonds12

About N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3970750) has the molecular formula C35H31N5O2S2 and a molecular weight of 617.80 g/mol. Its IUPAC name is N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID3970750
Molecular FormulaC35H31N5O2S2
Molecular Weight617.80 g/mol
Exact Mass617.19
IUPAC NameN-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(CCc4ccccc4)Cc4ccccc4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C35H31N5O2S2/c1-42-30-19-11-16-28(22-30)33-37-38-35(40(33)29-17-9-4-10-18-29)44-25-32-36-31(24-43-32)34(41)39(23-27-14-7-3-8-15-27)21-20-26-12-5-2-6-13-26/h2-19,22,24H,20-21,23,25H2,1H3
InChIKeyKMKQXBKCXKOCIH-UHFFFAOYSA-N
XLogP7.58
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3919106
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3687870
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
(4-benzylpiperazin-1-yl)-[2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3930677
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5211640
[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4597742
[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6044796
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3559705
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1199894
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200216

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is COc1cccc(-c2nnc(SCc3nc(C(=O)N(CCc4ccccc4)Cc4ccccc4)cs3)n2-c2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KMKQXBKCXKOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2S2/c1-42-30-19-11-16-28(22-30)33-37-38-35(40(33)29-17-9-4-10-18-29)44-25-32-36-31(24-43-32)34(41)39(23-27-14-7-3-8-15-27)21-20-26-12-5-2-6-13-26/h2-19,22,24H,20-21,23,25H2,1H3.
What are the key properties of N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 617.80 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).