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

C18H20N4OS — CID 40780397

IUPACN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1
InChIInChI=1S/C18H20N4OS/c1-12-17(13(2)22(21-12)9-4-8-19)14-6-7-15(11-14)20-18(23)16-5-3-10-24-16/h3,5-7,10,14-15H,4,9,11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyMNPYJCNMJYIOEZ-HUUCEWRRSA-N
MW340.45 g/mol
LogP3.32
Rot. Bonds5

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

N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide (PubChem CID 40780397) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide
PubChem CID40780397
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1
InChIInChI=1S/C18H20N4OS/c1-12-17(13(2)22(21-12)9-4-8-19)14-6-7-15(11-14)20-18(23)16-5-3-10-24-16/h3,5-7,10,14-15H,4,9,11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1
InChIKeyMNPYJCNMJYIOEZ-HUUCEWRRSA-N
XLogP3.32
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide (CID 40780397) is N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide is Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide?
The InChIKey is MNPYJCNMJYIOEZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12-17(13(2)22(21-12)9-4-8-19)14-6-7-15(11-14)20-18(23)16-5-3-10-24-16/h3,5-7,10,14-15H,4,9,11H2,1-2H3,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide?
N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40780397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).