N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

C21H29N5O2 — CID 118792392

IUPACN-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C21H29N5O2/c27-20(19-15-26(25-24-19)14-17-5-4-10-22-13-17)23-16-21(8-11-28-12-9-21)18-6-2-1-3-7-18/h1-3,6-7,15,17,22H,4-5,8-14,16H2,(H,23,27)
InChIKeyKGCLOJPSANJOAS-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.76
Rot. Bonds6

About N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide

N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 118792392) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
PubChem CID118792392
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)c1cn(CC2CCCNC2)nn1
InChIInChI=1S/C21H29N5O2/c27-20(19-15-26(25-24-19)14-17-5-4-10-22-13-17)23-16-21(8-11-28-12-9-21)18-6-2-1-3-7-18/h1-3,6-7,15,17,22H,4-5,8-14,16H2,(H,23,27)
InChIKeyKGCLOJPSANJOAS-UHFFFAOYSA-N
XLogP1.76
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-morpholin-4-ylethyl)-N-[(4-phenyloxan-4-yl)methyl]triazole-4-carboxamide
CID 74229926
N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 99959733
1-(piperidin-3-ylmethyl)-N-(2-pyridin-3-ylethyl)triazole-4-carboxamide
CID 50973548
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 135990311
N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 56713630
N-[2-[methyl(methylsulfonyl)amino]ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95205588
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95149109
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95121995
N-[(5-ethyl-2-pyridinyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95146832
1-(piperidin-3-ylmethyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
CID 50949291
1-phenyl-N-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 119461356
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95218053

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide (CID 118792392) is N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is O=C(NCC1(c2ccccc2)CCOCC1)c1cn(CC2CCCNC2)nn1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is KGCLOJPSANJOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-20(19-15-26(25-24-19)14-17-5-4-10-22-13-17)23-16-21(8-11-28-12-9-21)18-6-2-1-3-7-18/h1-3,6-7,15,17,22H,4-5,8-14,16H2,(H,23,27).
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide?
N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118792392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).