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

C31H31N5O4S2 — CID 3687870

IUPACN-[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
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(C)CCc4ccc(OC)c(OC)c4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C31H31N5O4S2/c1-35(16-15-21-13-14-26(39-3)27(17-21)40-4)30(37)25-19-41-28(32-25)20-42-31-34-33-29(22-9-8-12-24(18-22)38-2)36(31)23-10-6-5-7-11-23/h5-14,17-19H,15-16,20H2,1-4H3
InChIKeyVOQVCWZLEVJFAJ-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.02
Rot. Bonds12

About 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

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 (PubChem CID 3687870) has the molecular formula C31H31N5O4S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID3687870
Molecular FormulaC31H31N5O4S2
Molecular Weight601.75 g/mol
Exact Mass601.18
IUPAC NameN-[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
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(C)CCc4ccc(OC)c(OC)c4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C31H31N5O4S2/c1-35(16-15-21-13-14-26(39-3)27(17-21)40-4)30(37)25-19-41-28(32-25)20-42-31-34-33-29(22-9-8-12-24(18-22)38-2)36(31)23-10-6-5-7-11-23/h5-14,17-19H,15-16,20H2,1-4H3
InChIKeyVOQVCWZLEVJFAJ-UHFFFAOYSA-N
XLogP6.02
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
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-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3999614
[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
(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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
[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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4666674
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnc(SCc3nc(C(=O)N(C)CCc4ccc(OC)c(OC)c4)cs3)n2-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is VOQVCWZLEVJFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S2/c1-35(16-15-21-13-14-26(39-3)27(17-21)40-4)30(37)25-19-41-28(32-25)20-42-31-34-33-29(22-9-8-12-24(18-22)38-2)36(31)23-10-6-5-7-11-23/h5-14,17-19H,15-16,20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 601.75 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3687870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).