N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C25H29N3O4S2 — CID 40987402

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H29N3O4S2/c1-18-8-10-19(11-9-18)28-23-7-3-2-6-22(23)26-25(28)33-16-24(29)27(15-21-5-4-13-32-21)20-12-14-34(30,31)17-20/h2-3,6-11,20-21H,4-5,12-17H2,1H3/t20-,21+/m0/s1
InChIKeySWFIZFCOOAACMA-LEWJYISDSA-N
MW499.66 g/mol
LogP3.62
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 40987402) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID40987402
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1
InChIInChI=1S/C25H29N3O4S2/c1-18-8-10-19(11-9-18)28-23-7-3-2-6-22(23)26-25(28)33-16-24(29)27(15-21-5-4-13-32-21)20-12-14-34(30,31)17-20/h2-3,6-11,20-21H,4-5,12-17H2,1H3/t20-,21+/m0/s1
InChIKeySWFIZFCOOAACMA-LEWJYISDSA-N
XLogP3.62
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]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

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
CID 42985690
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170706
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8890907
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43015905
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
ethyl 4-amino-2-[2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16560468
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41184228
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4815098
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 40797681

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 40987402) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc(-n2c(SCC(=O)N(C[C@H]3CCCO3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is SWFIZFCOOAACMA-LEWJYISDSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-18-8-10-19(11-9-18)28-23-7-3-2-6-22(23)26-25(28)33-16-24(29)27(15-21-5-4-13-32-21)20-12-14-34(30,31)17-20/h2-3,6-11,20-21H,4-5,12-17H2,1H3/t20-,21+/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40987402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).