[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

C22H23N7O2 — CID 86270557

IUPAC[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C22H23N7O2/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27)/t15-,17+/m0/s1
InChIKeyCGORZWTZFXBGPK-DOTOQJQBSA-N
MW417.47 g/mol
LogP3.22
Rot. Bonds4

About [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 86270557) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID86270557
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1
InChIInChI=1S/C22H23N7O2/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27)/t15-,17+/m0/s1
InChIKeyCGORZWTZFXBGPK-DOTOQJQBSA-N
XLogP3.22
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 86270557) is [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)c(-n2nccn2)n1.
What is the InChIKey of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is CGORZWTZFXBGPK-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27)/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 417.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 86270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).