5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide

C22H29N3O2S — CID 18283905

IUPAC5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-14-18(24-21(27)22(2,3)4)28-19(15)20(26)23-16-8-10-17(11-9-16)25-12-6-5-7-13-25/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySSDFCANDORUKSJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.28
Rot. Bonds4

About 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide (PubChem CID 18283905) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide
PubChem CID18283905
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-14-18(24-21(27)22(2,3)4)28-19(15)20(26)23-16-8-10-17(11-9-16)25-12-6-5-7-13-25/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySSDFCANDORUKSJ-UHFFFAOYSA-N
XLogP5.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 46553648
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 46678103
5-(2,2-dimethylpropanoylamino)-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 24664598
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 33218047
N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 94601655
N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 86963350
5-(cyclopropanecarbonylamino)-N-[4-(cyclopropanecarbonylamino)phenyl]-3-methylthiophene-2-carboxamide
CID 41266546
5-(2,2-dimethylpropanoylamino)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylthiophene-2-carboxamide
CID 24677265
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-[6-(diethylamino)-3-pyridinyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 55784186
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide (CID 18283905) is 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide?
The InChIKey is SSDFCANDORUKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15-14-18(24-21(27)22(2,3)4)28-19(15)20(26)23-16-8-10-17(11-9-16)25-12-6-5-7-13-25/h8-11,14H,5-7,12-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 18283905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).