N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

C25H32N4O4S — CID 25330750

IUPACN-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)N[C@@H](C)c2ccccc2O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H32N4O4S/c1-3-14-29-22-11-10-19(34(32,33)28-15-6-7-16-28)17-21(22)27-24(29)12-13-25(31)26-18(2)20-8-4-5-9-23(20)30/h4-5,8-11,17-18,30H,3,6-7,12-16H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyGNIROCXJAPQHNJ-SFHVURJKSA-N
MW484.62 g/mol
LogP3.75
Rot. Bonds9

About N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide

N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (PubChem CID 25330750) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
PubChem CID25330750
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
SMILESCCCn1c(CCC(=O)N[C@@H](C)c2ccccc2O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C25H32N4O4S/c1-3-14-29-22-11-10-19(34(32,33)28-15-6-7-16-28)17-21(22)27-24(29)12-13-25(31)26-18(2)20-8-4-5-9-23(20)30/h4-5,8-11,17-18,30H,3,6-7,12-16H2,1-2H3,(H,26,31)/t18-/m0/s1
InChIKeyGNIROCXJAPQHNJ-SFHVURJKSA-N
XLogP3.75
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 37337471
N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24638965
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-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24615552
N-(1-phenylethyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24539843
N-(4-methylcyclohexyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 42999177
N-[2-(4-fluorophenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24635673
N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
CID 24615509
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 43005992
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]propanamide
CID 124805070

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The IUPAC name of N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide (CID 25330750) is N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is CCCn1c(CCC(=O)N[C@@H](C)c2ccccc2O)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
The InChIKey is GNIROCXJAPQHNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-3-14-29-22-11-10-19(34(32,33)28-15-6-7-16-28)17-21(22)27-24(29)12-13-25(31)26-18(2)20-8-4-5-9-23(20)30/h4-5,8-11,17-18,30H,3,6-7,12-16H2,1-2H3,(H,26,31)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide?
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide has a molecular weight of 484.62 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide is sourced from PubChem (CID 25330750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).