5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

C21H24N4O2S — CID 39696841

IUPAC5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H24N4O2S/c1-14-11-17(24-20(27)21(2,3)4)28-18(14)19(26)23-16-8-5-7-15(12-16)13-25-10-6-9-22-25/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNUDSCUPDSAJTLV-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.54
Rot. Bonds5

About 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (PubChem CID 39696841) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
PubChem CID39696841
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C21H24N4O2S/c1-14-11-17(24-20(27)21(2,3)4)28-18(14)19(26)23-16-8-5-7-15(12-16)13-25-10-6-9-22-25/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyNUDSCUPDSAJTLV-UHFFFAOYSA-N
XLogP4.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(methylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 62836036
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 34166719
3,5-dimethoxy-4-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39695125
(2S)-2-methoxy-2-phenyl-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 95309999
5-(phenylcarbamoylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 78861256
5-(4-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 17022145
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 46678103
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
2-(2-methoxyethylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79272205
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 55853728

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (CID 39696841) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is NUDSCUPDSAJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-11-17(24-20(27)21(2,3)4)28-18(14)19(26)23-16-8-5-7-15(12-16)13-25-10-6-9-22-25/h5-12H,13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 39696841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).