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

C26H26N6O3S2 — CID 3559705

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)NC4CCCCNC4=O)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C26H26N6O3S2/c1-35-19-11-7-8-17(14-19)23-30-31-26(32(23)18-9-3-2-4-10-18)37-16-22-28-21(15-36-22)25(34)29-20-12-5-6-13-27-24(20)33/h2-4,7-11,14-15,20H,5-6,12-13,16H2,1H3,(H,27,33)(H,29,34)
InChIKeyQDHCWAGXRSNYGJ-UHFFFAOYSA-N
MW534.67 g/mol
LogP4.09
Rot. Bonds8

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

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3559705) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID3559705
Molecular FormulaC26H26N6O3S2
Molecular Weight534.67 g/mol
Exact Mass534.15
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)NC4CCCCNC4=O)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C26H26N6O3S2/c1-35-19-11-7-8-17(14-19)23-30-31-26(32(23)18-9-3-2-4-10-18)37-16-22-28-21(15-36-22)25(34)29-20-12-5-6-13-27-24(20)33/h2-4,7-11,14-15,20H,5-6,12-13,16H2,1H3,(H,27,33)(H,29,34)
InChIKeyQDHCWAGXRSNYGJ-UHFFFAOYSA-N
XLogP4.09
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3888707
[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
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-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3919106
[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
(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
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
[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
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
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 3490711
7-(3-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 93008975
N-(cyclohexylmethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782944

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is COc1cccc(-c2nnc(SCc3nc(C(=O)NC4CCCCNC4=O)cs3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is QDHCWAGXRSNYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-35-19-11-7-8-17(14-19)23-30-31-26(32(23)18-9-3-2-4-10-18)37-16-22-28-21(15-36-22)25(34)29-20-12-5-6-13-27-24(20)33/h2-4,7-11,14-15,20H,5-6,12-13,16H2,1H3,(H,27,33)(H,29,34).
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3559705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).