N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

C21H25N3O3S — CID 46553648

IUPACN-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-11-16(24-20(27)21(2,3)4)28-17(12)19(26)23-14-7-5-13(6-8-14)18(25)22-15-9-10-15/h5-8,11,15H,9-10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyGXKSGFVIRHTRFV-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.19
Rot. Bonds5

About N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide

N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (PubChem CID 46553648) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
PubChem CID46553648
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-11-16(24-20(27)21(2,3)4)28-17(12)19(26)23-14-7-5-13(6-8-14)18(25)22-15-9-10-15/h5-8,11,15H,9-10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyGXKSGFVIRHTRFV-UHFFFAOYSA-N
XLogP4.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 18283905
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 33218047
4-[(2-amino-2-methylpropanoyl)amino]-N-cyclopropylbenzamide
CID 61265004
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
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
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33258524
5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide
CID 84592067
4-N-(4-acetylphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043399
5-(2,2-dimethylpropanoylamino)-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
CID 51291707
5-(2,2-dimethylpropanoylamino)-N-[(2-hydroxycyclopentyl)methyl]-3-methylthiophene-2-carboxamide
CID 111471133

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide (CID 46553648) is N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
The InChIKey is GXKSGFVIRHTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-12-11-16(24-20(27)21(2,3)4)28-17(12)19(26)23-14-7-5-13(6-8-14)18(25)22-15-9-10-15/h5-8,11,15H,9-10H2,1-4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide?
N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 46553648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).