3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one

C17H23N3O3S — CID 167840647

IUPAC3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCS(=O)(=O)CCC3C)nc12
InChIInChI=1S/C17H23N3O3S/c1-12-4-3-5-14-17(12)19-15(18-14)6-7-16(21)20-9-11-24(22,23)10-8-13(20)2/h3-5,13H,6-11H2,1-2H3,(H,18,19)
InChIKeyXVFBGUUZXFPTKU-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.84
Rot. Bonds3

About 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one

3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 167840647) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
PubChem CID167840647
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3CCS(=O)(=O)CCC3C)nc12
InChIInChI=1S/C17H23N3O3S/c1-12-4-3-5-14-17(12)19-15(18-14)6-7-16(21)20-9-11-24(22,23)10-8-13(20)2/h3-5,13H,6-11H2,1-2H3,(H,18,19)
InChIKeyXVFBGUUZXFPTKU-UHFFFAOYSA-N
XLogP1.84
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-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

3-(4-methyl-1H-benzimidazol-2-yl)-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 166227033
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119485259
3-(4-methyl-1H-benzimidazol-2-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 126814222
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one;dihydrochloride
CID 120741498
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 120745551
1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 167883500
(2S)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199283
(2R)-N,N-dimethyl-1-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxamide
CID 95199282
2-(4-hydroxypiperidin-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 118796145
2-cyclopentyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 77086079

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one (CID 167840647) is 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one is Cc1cccc2[nH]c(CCC(=O)N3CCS(=O)(=O)CCC3C)nc12.
What is the InChIKey of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is XVFBGUUZXFPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-4-3-5-14-17(12)19-15(18-14)6-7-16(21)20-9-11-24(22,23)10-8-13(20)2/h3-5,13H,6-11H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one?
3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 349.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1H-benzimidazol-2-yl)-1-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 167840647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).