(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide

C16H20FN3O2 — CID 129399604

IUPAC(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
SMILESC[C@@H]1OCCC[C@@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12-/m0/s1
InChIKeyYGHRBQPGHLFAMY-JQWIXIFHSA-N
MW305.35 g/mol
LogP2.18
Rot. Bonds4

About (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide

(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide (PubChem CID 129399604) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
PubChem CID129399604
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
SMILESC[C@@H]1OCCC[C@@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12-/m0/s1
InChIKeyYGHRBQPGHLFAMY-JQWIXIFHSA-N
XLogP2.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187076
4,4-difluoro-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 146084625
(2R,3R)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128984992
2-(6-fluoro-1H-benzimidazol-2-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 82336968
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885829
(2S,5R)-5-(aminomethyl)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 120801404
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2-[[(2R)-oxolan-2-yl]methoxy]acetamide
CID 125175720
(1R,2R,4R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 46972732
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
(2S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081687
2-[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 91837583

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide (CID 129399604) is (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide is C[C@@H]1OCCC[C@@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The InChIKey is YGHRBQPGHLFAMY-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide is sourced from PubChem (CID 129399604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).