4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one

C20H24N4O2S — CID 20947771

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one
SMILESCc1nn(-c2ccccc2)c2c1N(CC(=O)N1CCCCCC1)C(=O)CS2
InChIInChI=1S/C20H24N4O2S/c1-15-19-20(24(21-15)16-9-5-4-6-10-16)27-14-18(26)23(19)13-17(25)22-11-7-2-3-8-12-22/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyNSTOCJMNBPSKGX-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.02
Rot. Bonds3

About 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one

4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one (PubChem CID 20947771) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one
PubChem CID20947771
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one
SMILESCc1nn(-c2ccccc2)c2c1N(CC(=O)N1CCCCCC1)C(=O)CS2
InChIInChI=1S/C20H24N4O2S/c1-15-19-20(24(21-15)16-9-5-4-6-10-16)27-14-18(26)23(19)13-17(25)22-11-7-2-3-8-12-22/h4-6,9-10H,2-3,7-8,11-14H2,1H3
InChIKeyNSTOCJMNBPSKGX-UHFFFAOYSA-N
XLogP3.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one 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

N-(3-chloro-2-methylphenyl)-2-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)acetamide
CID 20947727
N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
CID 20947816
1-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 45106895
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1-(4-fluorophenyl)-4-(2-methoxyphenyl)-8-(2-oxo-2-piperidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799073
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
4-[2-(azepan-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777137
1-(azepan-1-yl)-2-(3-methylindazol-1-yl)ethanone
CID 20886096
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 35611514
1-[2-[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833378

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one (CID 20947771) is 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one is Cc1nn(-c2ccccc2)c2c1N(CC(=O)N1CCCCCC1)C(=O)CS2.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one?
The InChIKey is NSTOCJMNBPSKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-15-19-20(24(21-15)16-9-5-4-6-10-16)27-14-18(26)23(19)13-17(25)22-11-7-2-3-8-12-22/h4-6,9-10H,2-3,7-8,11-14H2,1H3.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one has a molecular weight of 384.51 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one is sourced from PubChem (CID 20947771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).