5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide

C17H24N2O3S — CID 84592067

IUPAC5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H24N2O3S/c1-10-7-13(19-16(22)17(2,3)4)23-14(10)15(21)18-12-6-5-11(8-12)9-20/h5-7,11-12,20H,8-9H2,1-4H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1
InChIKeyZFORWLXCNPPLEH-NWDGAFQWSA-N
MW336.46 g/mol
LogP2.71
Rot. Bonds4

About 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide

5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide (PubChem CID 84592067) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide
PubChem CID84592067
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H24N2O3S/c1-10-7-13(19-16(22)17(2,3)4)23-14(10)15(21)18-12-6-5-11(8-12)9-20/h5-7,11-12,20H,8-9H2,1-4H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1
InChIKeyZFORWLXCNPPLEH-NWDGAFQWSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]benzamide
CID 111661623
N-[4-(cyclopropylcarbamoyl)phenyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 46553648
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
5-(2,2-dimethylpropanoylamino)-N-(2-ethyl-2-hydroxybutyl)-3-methylthiophene-2-carboxamide
CID 111485903
N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 94601655
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310
ethyl (2R)-2-[[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]amino]propanoate
CID 94477906
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 120818643
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 34166719
2,2-dimethyl-N-[4-methyl-5-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]thiophen-2-yl]propanamide
CID 24583578
2,2-dimethyl-N-[4-methyl-5-[3-(trifluoromethyl)piperidine-1-carbonyl]thiophen-2-yl]propanamide
CID 46530699

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide (CID 84592067) is 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is ZFORWLXCNPPLEH-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10-7-13(19-16(22)17(2,3)4)23-14(10)15(21)18-12-6-5-11(8-12)9-20/h5-7,11-12,20H,8-9H2,1-4H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1.
What are the key properties of 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide?
5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 84592067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).