[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H21ClN6O2 — CID 86271406

IUPAC[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21ClN6O2/c1-14-17(26-22-27-18-13-15(23)8-9-20(18)31-22)6-4-12-28(14)21(30)16-5-2-3-7-19(16)29-24-10-11-25-29/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyOINBAOCGCFMUJR-WMLDXEAASA-N
MW436.90 g/mol
LogP4.17
Rot. Bonds4

About [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86271406) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86271406
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21ClN6O2/c1-14-17(26-22-27-18-13-15(23)8-9-20(18)31-22)6-4-12-28(14)21(30)16-5-2-3-7-19(16)29-24-10-11-25-29/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,26,27)/t14-,17+/m0/s1
InChIKeyOINBAOCGCFMUJR-WMLDXEAASA-N
XLogP4.17
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Suvorexant
CID 24965990
(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11294094
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11409407
N-[(1S,2S)-2-[(5-Fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438723
N-(2-aminophenyl)-4-((5-chlorobenzo[d]oxazol-2-ylamino)methyl)benzamide
CID 10111144
N-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl]-N-ethyl-5-methyl-2-(triazol-2-yl)benzamide
CID 25204740
3-(5-Chloro-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44256053
2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}1,3-benzoxazole
CID 46868791
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 155801528
2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 156898534
2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898628
(4R)-2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898830

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86271406) is [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OINBAOCGCFMUJR-WMLDXEAASA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-14-17(26-22-27-18-13-15(23)8-9-20(18)31-22)6-4-12-28(14)21(30)16-5-2-3-7-19(16)29-24-10-11-25-29/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,26,27)/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 436.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86271406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).