5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C23H22N6OS2 — CID 34966803

IUPAC5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C23H22N6OS2/c1-15-7-9-16(10-8-15)13-24-21(30)22-27-25-19(32-22)14-31-23-28-26-20(17-11-12-17)29(23)18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3,(H,24,30)
InChIKeyGSDLQVDQMVAHRK-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.53
Rot. Bonds8

About 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 34966803) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID34966803
Molecular FormulaC23H22N6OS2
Molecular Weight462.60 g/mol
Exact Mass462.13
IUPAC Name5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)s2)cc1
InChIInChI=1S/C23H22N6OS2/c1-15-7-9-16(10-8-15)13-24-21(30)22-27-25-19(32-22)14-31-23-28-26-20(17-11-12-17)29(23)18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3,(H,24,30)
InChIKeyGSDLQVDQMVAHRK-UHFFFAOYSA-N
XLogP4.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34968821
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46552947
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 2474112
N-benzyl-5-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35436211
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31166980
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35985260
5-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 42954105
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46824564

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 34966803) is 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CSc3nnc(C4CC4)n3-c3ccccc3)s2)cc1.
What is the InChIKey of 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GSDLQVDQMVAHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-15-7-9-16(10-8-15)13-24-21(30)22-27-25-19(32-22)14-31-23-28-26-20(17-11-12-17)29(23)18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3,(H,24,30).
What are the key properties of 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 34966803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).