N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C21H19N5O2S2 — CID 99164244

IUPACN-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)Cc1csc(NC(=O)c2cccs2)n1
InChIInChI=1S/C21H19N5O2S2/c1-13-19(14(2)26(25-13)16-7-4-3-5-8-16)23-18(27)11-15-12-30-21(22-15)24-20(28)17-9-6-10-29-17/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,28)
InChIKeyOWCMLWYEGWMHKQ-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 99164244) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID99164244
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)Cc1csc(NC(=O)c2cccs2)n1
InChIInChI=1S/C21H19N5O2S2/c1-13-19(14(2)26(25-13)16-7-4-3-5-8-16)23-18(27)11-15-12-30-21(22-15)24-20(28)17-9-6-10-29-17/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,28)
InChIKeyOWCMLWYEGWMHKQ-UHFFFAOYSA-N
XLogP4.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N~2~-{3-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-1,2,4-thiadiazol-5-yl}-2-thiophenecarboxamide
CID 16025974
N-(3-{5-methyl-1-[3-(methylsulfanyl)phenyl]-1H-1,2,3-triazol-4-yl}-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
CID 16025982
3-methyl-N-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]-1-phenylthieno[2,3-c]pyrazole-5-carboxamide
CID 1468101
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2331433
1,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 2463063
3,4-difluoro-N-(3-methyl-1-(4-(thiophen-2-yl)thiazol-2-yl)-1H-pyrazol-5-yl)benzamide
CID 27477388
N-(1-(4-fluorobenzo[d]thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 29696191
2-fluoro-N-(3-methyl-1-(4-(thiophen-2-yl)thiazol-2-yl)-1H-pyrazol-5-yl)benzamide
CID 42109164
4-(2-amino-1,3-thiazol-4-yl)-5-methyl-N,1-diphenylpyrazole-3-carboxamide
CID 44452206
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-3-tert-butyl-1-phenylpyrazole-5-carboxamide
CID 118715029
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]thiophene-2-carboxamide
CID 1209429
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 2402460

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 99164244) is N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cc1csc(NC(=O)c2cccs2)n1.
What is the InChIKey of N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is OWCMLWYEGWMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-13-19(14(2)26(25-13)16-7-4-3-5-8-16)23-18(27)11-15-12-30-21(22-15)24-20(28)17-9-6-10-29-17/h3-10,12H,11H2,1-2H3,(H,23,27)(H,22,24,28).
What are the key properties of N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 99164244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).