N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C21H30ClN5O2 — CID 119794606

IUPACN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(C2OCCCC2CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-15-4-6-16(7-5-15)20-17(3-2-12-28-20)13-23-21(27)19-14-26(25-24-19)18-8-10-22-11-9-18;/h4-7,14,17-18,20,22H,2-3,8-13H2,1H3,(H,23,27);1H
InChIKeyPDJMXBGUMOCEOP-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.83
Rot. Bonds5

About N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119794606) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119794606
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC NameN-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1ccc(C2OCCCC2CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-15-4-6-16(7-5-15)20-17(3-2-12-28-20)13-23-21(27)19-14-26(25-24-19)18-8-10-22-11-9-18;/h4-7,14,17-18,20,22H,2-3,8-13H2,1H3,(H,23,27);1H
InChIKeyPDJMXBGUMOCEOP-UHFFFAOYSA-N
XLogP2.83
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-[(2-phenyloxan-3-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119741480
N-[[(1R,2R)-2-hydroxycyclohexyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 125118838
N-(cyclobutylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119724139
N-(cyclohexylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672522
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
N-[3-(4-methylphenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119757238
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 119794651
N-[(5-ethylthiophen-2-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119727861
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119743239
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496
1-piperidin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119727343
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119794606) is N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1ccc(C2OCCCC2CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl.
What is the InChIKey of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is PDJMXBGUMOCEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.ClH/c1-15-4-6-16(7-5-15)20-17(3-2-12-28-20)13-23-21(27)19-14-26(25-24-19)18-8-10-22-11-9-18;/h4-7,14,17-18,20,22H,2-3,8-13H2,1H3,(H,23,27);1H.
What are the key properties of N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119794606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).