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

C31H32N6O2S2 — CID 3919106

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(CCN(C)C)Cc4ccccc4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C31H32N6O2S2/c1-35(2)17-18-36(20-23-11-6-4-7-12-23)30(38)27-21-40-28(32-27)22-41-31-34-33-29(24-13-10-16-26(19-24)39-3)37(31)25-14-8-5-9-15-25/h4-16,19,21H,17-18,20,22H2,1-3H3
InChIKeyZWBNKWOWIXEIPT-UHFFFAOYSA-N
MW584.77 g/mol
LogP5.90
Rot. Bonds12

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

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3919106) has the molecular formula C31H32N6O2S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID3919106
Molecular FormulaC31H32N6O2S2
Molecular Weight584.77 g/mol
Exact Mass584.20
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nnc(SCc3nc(C(=O)N(CCN(C)C)Cc4ccccc4)cs3)n2-c2ccccc2)c1
InChIInChI=1S/C31H32N6O2S2/c1-35(2)17-18-36(20-23-11-6-4-7-12-23)30(38)27-21-40-28(32-27)22-41-31-34-33-29(24-13-10-16-26(19-24)39-3)37(31)25-14-8-5-9-15-25/h4-16,19,21H,17-18,20,22H2,1-3H3
InChIKeyZWBNKWOWIXEIPT-UHFFFAOYSA-N
XLogP5.90
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-[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-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
(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
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-[[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-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
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-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3910035
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is COc1cccc(-c2nnc(SCc3nc(C(=O)N(CCN(C)C)Cc4ccccc4)cs3)n2-c2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZWBNKWOWIXEIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2S2/c1-35(2)17-18-36(20-23-11-6-4-7-12-23)30(38)27-21-40-28(32-27)22-41-31-34-33-29(24-13-10-16-26(19-24)39-3)37(31)25-14-8-5-9-15-25/h4-16,19,21H,17-18,20,22H2,1-3H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 584.77 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3919106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).