N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

C18H17N3O2S2 — CID 71885645

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc21
InChIInChI=1S/C18H17N3O2S2/c1-21-15-6-5-11(10-14(15)20-18(21)23)16(22)19-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,19,22)(H,20,23)
InChIKeyTWAPKHIIOQIAMO-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.60
Rot. Bonds3

About N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 71885645) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID71885645
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc21
InChIInChI=1S/C18H17N3O2S2/c1-21-15-6-5-11(10-14(15)20-18(21)23)16(22)19-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,19,22)(H,20,23)
InChIKeyTWAPKHIIOQIAMO-UHFFFAOYSA-N
XLogP3.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzamide
CID 110743522
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
4-chloro-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzamide
CID 110721732
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138
3,4-dimethoxy-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzamide
CID 110721708
N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)pyridine-4-carboxamide
CID 110721736
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
N-[3-(1,3-dithian-2-yl)phenyl]furan-3-carboxamide
CID 27022341
3-(cyclopropylsulfamoyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxybenzamide
CID 26381192
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 55622821

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide (CID 71885645) is N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is Cn1c(=O)[nH]c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc21.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is TWAPKHIIOQIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-21-15-6-5-11(10-14(15)20-18(21)23)16(22)19-13-4-2-3-12(9-13)17-24-7-8-25-17/h2-6,9-10,17H,7-8H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 371.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71885645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).