(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C20H19N3O3 — CID 94491723

IUPAC(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCCn2cnc3ccccc32)Cc2ccccc21
InChIInChI=1S/C20H19N3O3/c24-19(18-12-14-6-1-2-7-15(14)20(25)26-18)21-10-5-11-23-13-22-16-8-3-4-9-17(16)23/h1-4,6-9,13,18H,5,10-12H2,(H,21,24)/t18-/m0/s1
InChIKeyOTUQYWWZZUONDQ-SFHVURJKSA-N
MW349.39 g/mol
LogP2.32
Rot. Bonds5

About (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 94491723) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID94491723
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCCn2cnc3ccccc32)Cc2ccccc21
InChIInChI=1S/C20H19N3O3/c24-19(18-12-14-6-1-2-7-15(14)20(25)26-18)21-10-5-11-23-13-22-16-8-3-4-9-17(16)23/h1-4,6-9,13,18H,5,10-12H2,(H,21,24)/t18-/m0/s1
InChIKeyOTUQYWWZZUONDQ-SFHVURJKSA-N
XLogP2.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S)-N-[3-(benzimidazol-1-yl)propyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94035740
1-[3-(benzimidazol-1-yl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55740162
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
(3S)-1-oxo-N-(1-propylbenzimidazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25324880
(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41038096
N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51273849
N-[3-(benzimidazol-1-yl)propyl]-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24553343
(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117473
1-oxo-N-[2-(2-oxoazepan-1-yl)ethyl]-3,4-dihydroisochromene-3-carboxamide
CID 51079964
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
(3R)-N-[3-(benzimidazol-1-yl)propyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816417

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 94491723) is (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)NCCCn2cnc3ccccc32)Cc2ccccc21.
What is the InChIKey of (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is OTUQYWWZZUONDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(18-12-14-6-1-2-7-15(14)20(25)26-18)21-10-5-11-23-13-22-16-8-3-4-9-17(16)23/h1-4,6-9,13,18H,5,10-12H2,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 94491723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).