N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide

C25H31N5O4S — CID 24615509

IUPACN-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
SMILESCCCn1c(CCC(=O)Nc2cccc(C(=O)NC)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H31N5O4S/c1-3-13-30-22-10-9-20(35(33,34)29-14-4-5-15-29)17-21(22)28-23(30)11-12-24(31)27-19-8-6-7-18(16-19)25(32)26-2/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyOSMUKHYRQLITAU-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.16
Rot. Bonds9

About N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide

N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide (PubChem CID 24615509) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
PubChem CID24615509
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
SMILESCCCn1c(CCC(=O)Nc2cccc(C(=O)NC)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H31N5O4S/c1-3-13-30-22-10-9-20(35(33,34)29-14-4-5-15-29)17-21(22)28-23(30)11-12-24(31)27-19-8-6-7-18(16-19)25(32)26-2/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyOSMUKHYRQLITAU-UHFFFAOYSA-N
XLogP3.16
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24638965
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethylphenyl)propanamide
CID 32737011
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 31063333
N-(2-ethylphenyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 37337471
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 16580086
N'-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]pyridine-2-carbohydrazide
CID 26533642
N-(4-methylcyclohexyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 42999177
N-(4-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 42547246
N-(2,6-difluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 55345807
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25330750
N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24615552

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide?
The IUPAC name of N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide (CID 24615509) is N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide?
The canonical SMILES for N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide is CCCn1c(CCC(=O)Nc2cccc(C(=O)NC)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide?
The InChIKey is OSMUKHYRQLITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-13-30-22-10-9-20(35(33,34)29-14-4-5-15-29)17-21(22)28-23(30)11-12-24(31)27-19-8-6-7-18(16-19)25(32)26-2/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide?
N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide has a molecular weight of 497.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 24615509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).