(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide

C17H23N3O2 — CID 40939596

IUPAC(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O2/c1-11(2)10-14(20-17(21)15-8-5-9-22-15)16-18-12-6-3-4-7-13(12)19-16/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeyDFHSQJCBFQVMAG-GJZGRUSLSA-N
MW301.39 g/mol
LogP2.95
Rot. Bonds5

About (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide

(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide (PubChem CID 40939596) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide
PubChem CID40939596
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H23N3O2/c1-11(2)10-14(20-17(21)15-8-5-9-22-15)16-18-12-6-3-4-7-13(12)19-16/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeyDFHSQJCBFQVMAG-GJZGRUSLSA-N
XLogP2.95
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-piperidin-3-ylbutanamide
CID 119836776
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94040496
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methyloxolane-2-carboxamide
CID 81449437
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
2-[(2R)-1-[(2S)-oxolan-2-yl]propan-2-yl]-1H-benzimidazole
CID 7068341
2-[(2R)-1-[(2R)-oxolan-2-yl]propan-2-yl]-1H-benzimidazole
CID 908483
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55430406
2-(4-aminophenyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]acetamide;dihydrochloride
CID 119836753
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide (CID 40939596) is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCO1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide?
The InChIKey is DFHSQJCBFQVMAG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)10-14(20-17(21)15-8-5-9-22-15)16-18-12-6-3-4-7-13(12)19-16/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide?
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide is sourced from PubChem (CID 40939596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).