N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide

C22H23N3OS — CID 40777617

IUPACN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1
InChIInChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-22(26)20-9-6-12-27-20/h3-12,18-19H,13-14H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyNTLYWDPJVBBCCQ-RTBURBONSA-N
MW377.51 g/mol
LogP4.45
Rot. Bonds5

About N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide

N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide (PubChem CID 40777617) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
PubChem CID40777617
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1
InChIInChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-22(26)20-9-6-12-27-20/h3-12,18-19H,13-14H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyNTLYWDPJVBBCCQ-RTBURBONSA-N
XLogP4.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide (CID 40777617) is N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The InChIKey is NTLYWDPJVBBCCQ-RTBURBONSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-7-4-3-5-8-17)18-10-11-19(13-18)23-22(26)20-9-6-12-27-20/h3-12,18-19H,13-14H2,1-2H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide?
N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40777617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).