N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide

C26H25N3O3S2 — CID 42985690

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)nc3ccccc32)cc1
InChIInChI=1S/C26H25N3O3S2/c1-19-11-13-21(14-12-19)29-24-10-6-5-9-23(24)27-26(29)33-17-25(30)28(20-7-3-2-4-8-20)22-15-16-34(31,32)18-22/h2-14,22H,15-18H2,1H3
InChIKeyYQMQBOLHMZOUBR-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.65
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 42985690) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
PubChem CID42985690
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)nc3ccccc32)cc1
InChIInChI=1S/C26H25N3O3S2/c1-19-11-13-21(14-12-19)29-24-10-6-5-9-23(24)27-26(29)33-17-25(30)28(20-7-3-2-4-8-20)22-15-16-34(31,32)18-22/h2-14,22H,15-18H2,1H3
InChIKeyYQMQBOLHMZOUBR-UHFFFAOYSA-N
XLogP4.65
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]-N-phenyl-2-(1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 40938567
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40987402
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 42375017
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7855833
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 78492153
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17452213
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide (CID 42985690) is N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide is Cc1ccc(-n2c(SCC(=O)N(c3ccccc3)C3CCS(=O)(=O)C3)nc3ccccc32)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is YQMQBOLHMZOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-19-11-13-21(14-12-19)29-24-10-6-5-9-23(24)27-26(29)33-17-25(30)28(20-7-3-2-4-8-20)22-15-16-34(31,32)18-22/h2-14,22H,15-18H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 491.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 42985690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).