N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide

C16H17N5OS — CID 155959659

IUPACN-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1nncn1NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H17N5OS/c1-10(2)12-4-6-13(7-5-12)16-18-14(8-23-16)15(22)20-21-9-17-19-11(21)3/h4-10H,1-3H3,(H,20,22)
InChIKeyVNNDSSNQUNDULT-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.22
Rot. Bonds4

About N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide

N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155959659) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID155959659
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1nncn1NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H17N5OS/c1-10(2)12-4-6-13(7-5-12)16-18-14(8-23-16)15(22)20-21-9-17-19-11(21)3/h4-10H,1-3H3,(H,20,22)
InChIKeyVNNDSSNQUNDULT-UHFFFAOYSA-N
XLogP3.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methylsulfonyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 146154242
N-(1-methylpyrazol-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 36749788
N-[(1R)-1-(3-methyltriazol-4-yl)ethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 155952291
ethyl N-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 36759343
N-[4-(2-amino-2-oxoethyl)phenyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 31861373
N-(2-fluoro-3-hydroxypropyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 155969715
ethyl 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55555267
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119459288
N-(2-piperazin-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 119448939
N,N-bis(2-hydroxyethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71908641
N,N-bis(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 55555192
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 55554572

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide (CID 155959659) is N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide is Cc1nncn1NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VNNDSSNQUNDULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-10(2)12-4-6-13(7-5-12)16-18-14(8-23-16)15(22)20-21-9-17-19-11(21)3/h4-10H,1-3H3,(H,20,22).
What are the key properties of N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide?
N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2,4-triazol-4-yl)-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).