2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide

C19H21ClN4O2S — CID 7424033

IUPAC2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)C(=O)N1CCCCCC1
InChIInChI=1S/C19H21ClN4O2S/c20-13-5-7-14(8-6-13)24-17(15-11-27-12-16(15)22-24)21-18(25)19(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-12H2,(H,21,25)
InChIKeyARXMMFRPKYKNTK-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.61
Rot. Bonds2

About 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide

2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide (PubChem CID 7424033) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide
PubChem CID7424033
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)C(=O)N1CCCCCC1
InChIInChI=1S/C19H21ClN4O2S/c20-13-5-7-14(8-6-13)24-17(15-11-27-12-16(15)22-24)21-18(25)19(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-12H2,(H,21,25)
InChIKeyARXMMFRPKYKNTK-UHFFFAOYSA-N
XLogP3.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7424034
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7685439
1-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
CID 4227708
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 7424016
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-3-carboxamide
CID 121030440
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxo-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7673311
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxyacetamide
CID 7484081
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4619425
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 121030426
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-iodobenzamide
CID 3711750
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
CID 7685350

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide (CID 7424033) is 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide is O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide?
The InChIKey is ARXMMFRPKYKNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c20-13-5-7-14(8-6-13)24-17(15-11-27-12-16(15)22-24)21-18(25)19(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-12H2,(H,21,25).
What are the key properties of 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide?
2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide has a molecular weight of 404.92 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 7424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).