[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C23H24ClN7O2 — CID 118310014

IUPAC[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C23H24ClN7O2/c1-14-4-3-11-30(19(14)13-25-23-29-17-12-16(24)6-8-20(17)33-23)22(32)21-18(7-5-15(2)28-21)31-26-9-10-27-31/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,29)
InChIKeyDBDQRJSDHDMDBC-UHFFFAOYSA-N
MW465.95 g/mol
LogP4.12
Rot. Bonds5

About [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118310014) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118310014
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C23H24ClN7O2/c1-14-4-3-11-30(19(14)13-25-23-29-17-12-16(24)6-8-20(17)33-23)22(32)21-18(7-5-15(2)28-21)31-26-9-10-27-31/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,29)
InChIKeyDBDQRJSDHDMDBC-UHFFFAOYSA-N
XLogP4.12
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118310014) is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2nc3cc(Cl)ccc3o2)n1.
What is the InChIKey of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is DBDQRJSDHDMDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-14-4-3-11-30(19(14)13-25-23-29-17-12-16(24)6-8-20(17)33-23)22(32)21-18(7-5-15(2)28-21)31-26-9-10-27-31/h5-10,12,14,19H,3-4,11,13H2,1-2H3,(H,25,29).
What are the key properties of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 465.95 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118310014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).