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

C22H22N6O2 — CID 86271404

IUPAC[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2nc3ccccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H22N6O2/c1-15-17(25-22-26-18-8-3-5-11-20(18)30-22)9-6-14-27(15)21(29)16-7-2-4-10-19(16)28-23-12-13-24-28/h2-5,7-8,10-13,15,17H,6,9,14H2,1H3,(H,25,26)/t15-,17+/m0/s1
InChIKeySIBRFYCKBHQYAI-DOTOQJQBSA-N
MW402.46 g/mol
LogP3.51
Rot. Bonds4

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

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86271404) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86271404
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Nc2nc3ccccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H22N6O2/c1-15-17(25-22-26-18-8-3-5-11-20(18)30-22)9-6-14-27(15)21(29)16-7-2-4-10-19(16)28-23-12-13-24-28/h2-5,7-8,10-13,15,17H,6,9,14H2,1H3,(H,25,26)/t15-,17+/m0/s1
InChIKeySIBRFYCKBHQYAI-DOTOQJQBSA-N
XLogP3.51
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86271404) is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Nc2nc3ccccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SIBRFYCKBHQYAI-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-17(25-22-26-18-8-3-5-11-20(18)30-22)9-6-14-27(15)21(29)16-7-2-4-10-19(16)28-23-12-13-24-28/h2-5,7-8,10-13,15,17H,6,9,14H2,1H3,(H,25,26)/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 402.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86271404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).