N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide

C21H20N4O3 — CID 42096612

IUPACN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc2nc([C@H](C)NC(=O)c3cc(COc4ccccc4)on3)[nH]c2c1
InChIInChI=1S/C21H20N4O3/c1-13-8-9-17-18(10-13)24-20(23-17)14(2)22-21(26)19-11-16(28-25-19)12-27-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyYXUMNKSKEMNBPN-AWEZNQCLSA-N
MW376.42 g/mol
LogP3.93
Rot. Bonds6

About N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide

N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 42096612) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID42096612
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
SMILESCc1ccc2nc([C@H](C)NC(=O)c3cc(COc4ccccc4)on3)[nH]c2c1
InChIInChI=1S/C21H20N4O3/c1-13-8-9-17-18(10-13)24-20(23-17)14(2)22-21(26)19-11-16(28-25-19)12-27-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,24)/t14-/m0/s1
InChIKeyYXUMNKSKEMNBPN-AWEZNQCLSA-N
XLogP3.93
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474151
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-phenylmethoxybenzamide
CID 60592481
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
2,4-dichloro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474183
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 4974256
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 167797492
4,4,4-trifluoro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]butanamide
CID 124749354
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 47012134
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 18116381
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 92582412
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-5-methylphenoxy)acetamide
CID 18116309
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(3-methylphenoxy)butanamide
CID 46601910

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide (CID 42096612) is N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide is Cc1ccc2nc([C@H](C)NC(=O)c3cc(COc4ccccc4)on3)[nH]c2c1.
What is the InChIKey of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is YXUMNKSKEMNBPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-8-9-17-18(10-13)24-20(23-17)14(2)22-21(26)19-11-16(28-25-19)12-27-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,26)(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide?
N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42096612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).