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

C29H27N5O2S2 — CID 3977623

IUPAC2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)NC(C)c2ccccc2)cs1
InChIInChI=1S/C29H27N5O2S2/c1-20(22-13-7-4-8-14-22)30-28(35)23-18-37-27(31-23)19-38-29-33-32-26(17-21-11-5-3-6-12-21)34(29)24-15-9-10-16-25(24)36-2/h3-16,18,20H,17,19H2,1-2H3,(H,30,35)
InChIKeyPAMPLHSUHRQMPT-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.11
Rot. Bonds10

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3977623) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID3977623
Molecular FormulaC29H27N5O2S2
Molecular Weight541.70 g/mol
Exact Mass541.16
IUPAC Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)NC(C)c2ccccc2)cs1
InChIInChI=1S/C29H27N5O2S2/c1-20(22-13-7-4-8-14-22)30-28(35)23-18-37-27(31-23)19-38-29-33-32-26(17-21-11-5-3-6-12-21)34(29)24-15-9-10-16-25(24)36-2/h3-16,18,20H,17,19H2,1-2H3,(H,30,35)
InChIKeyPAMPLHSUHRQMPT-UHFFFAOYSA-N
XLogP6.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3528890
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 4029344
1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 3997116
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3343337
N-benzhydryl-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42664048
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5012834
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 4597741
2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1199942
N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3967894
2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4007993
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4566955

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide (CID 3977623) is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is COc1ccccc1-n1c(Cc2ccccc2)nnc1SCc1nc(C(=O)NC(C)c2ccccc2)cs1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PAMPLHSUHRQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c1-20(22-13-7-4-8-14-22)30-28(35)23-18-37-27(31-23)19-38-29-33-32-26(17-21-11-5-3-6-12-21)34(29)24-15-9-10-16-25(24)36-2/h3-16,18,20H,17,19H2,1-2H3,(H,30,35).
What are the key properties of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide?
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3977623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).