[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride

C20H28ClN5O2 — CID 120929640

IUPAC[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NCC1(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)CCOCC1
InChIInChI=1S/C20H27N5O2.ClH/c21-14-20(8-12-27-13-9-20)19(26)25-10-6-16(7-11-25)18-22-17(23-24-18)15-4-2-1-3-5-15;/h1-5,16H,6-14,21H2,(H,22,23,24);1H
InChIKeyPIZJCPAWDJOBGK-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.36
Rot. Bonds4

About [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride

[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120929640) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120929640
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NCC1(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)CCOCC1
InChIInChI=1S/C20H27N5O2.ClH/c21-14-20(8-12-27-13-9-20)19(26)25-10-6-16(7-11-25)18-22-17(23-24-18)15-4-2-1-3-5-15;/h1-5,16H,6-14,21H2,(H,22,23,24);1H
InChIKeyPIZJCPAWDJOBGK-UHFFFAOYSA-N
XLogP2.36
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride (CID 120929640) is [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride is Cl.NCC1(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)CCOCC1.
What is the InChIKey of [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is PIZJCPAWDJOBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c21-14-20(8-12-27-13-9-20)19(26)25-10-6-16(7-11-25)18-22-17(23-24-18)15-4-2-1-3-5-15;/h1-5,16H,6-14,21H2,(H,22,23,24);1H.
What are the key properties of [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120929640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).