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

C23H24N6OS2 — CID 5040117

IUPACN-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C23H24N6OS2/c1-15(2)16(3)25-22(30)19-13-31-20(26-19)14-32-23-28-27-21(17-9-11-24-12-10-17)29(23)18-7-5-4-6-8-18/h4-13,15-16H,14H2,1-3H3,(H,25,30)
InChIKeyKXRMUGLQSXQHFK-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.85
Rot. Bonds8

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

N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 5040117) has the molecular formula C23H24N6OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID5040117
Molecular FormulaC23H24N6OS2
Molecular Weight464.62 g/mol
Exact Mass464.15
IUPAC NameN-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C23H24N6OS2/c1-15(2)16(3)25-22(30)19-13-31-20(26-19)14-32-23-28-27-21(17-9-11-24-12-10-17)29(23)18-7-5-4-6-8-18/h4-13,15-16H,14H2,1-3H3,(H,25,30)
InChIKeyKXRMUGLQSXQHFK-UHFFFAOYSA-N
XLogP4.85
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
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
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1200451
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3427850
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3947142
N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3947166
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxylate
CID 6973543
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
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
N-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444
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 N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 5040117) is N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is CC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KXRMUGLQSXQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS2/c1-15(2)16(3)25-22(30)19-13-31-20(26-19)14-32-23-28-27-21(17-9-11-24-12-10-17)29(23)18-7-5-4-6-8-18/h4-13,15-16H,14H2,1-3H3,(H,25,30).
What are the key properties of N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).