2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C26H30N4O3S — CID 22110859

IUPAC2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O3S/c1-19-24(26(33)30(28(19)2)20-12-6-5-7-13-20)27-23(31)18-34-22-15-9-8-14-21(22)25(32)29-16-10-3-4-11-17-29/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3,(H,27,31)
InChIKeyVBWKKWKXGDYQAZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.23
Rot. Bonds6

About 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 22110859) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID22110859
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H30N4O3S/c1-19-24(26(33)30(28(19)2)20-12-6-5-7-13-20)27-23(31)18-34-22-15-9-8-14-21(22)25(32)29-16-10-3-4-11-17-29/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3,(H,27,31)
InChIKeyVBWKKWKXGDYQAZ-UHFFFAOYSA-N
XLogP4.23
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
CID 98418227
2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 43033936
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
CID 40855986
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[2-[2-(trifluoromethyl)phenyl]cyclopentyl]benzamide
CID 166352825
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]cyclohexyl]acetamide
CID 23853815
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611356
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 985820
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4857987

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 22110859) is 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2ccccc2C(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is VBWKKWKXGDYQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-19-24(26(33)30(28(19)2)20-12-6-5-7-13-20)27-23(31)18-34-22-15-9-8-14-21(22)25(32)29-16-10-3-4-11-17-29/h5-9,12-15H,3-4,10-11,16-18H2,1-2H3,(H,27,31).
What are the key properties of 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 478.62 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 22110859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).