N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

C21H31N5O2 — CID 28811962

IUPACN-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCC(C)c1ccc(CN2CCC[C@H](n3cc(C(=O)NCCCO)nn3)C2)cc1
InChIInChI=1S/C21H31N5O2/c1-16(2)18-8-6-17(7-9-18)13-25-11-3-5-19(14-25)26-15-20(23-24-26)21(28)22-10-4-12-27/h6-9,15-16,19,27H,3-5,10-14H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyYAMJGZXICYDPOA-IBGZPJMESA-N
MW385.51 g/mol
LogP2.35
Rot. Bonds8

About N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 28811962) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
PubChem CID28811962
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC NameN-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCC(C)c1ccc(CN2CCC[C@H](n3cc(C(=O)NCCCO)nn3)C2)cc1
InChIInChI=1S/C21H31N5O2/c1-16(2)18-8-6-17(7-9-18)13-25-11-3-5-19(14-25)26-15-20(23-24-26)21(28)22-10-4-12-27/h6-9,15-16,19,27H,3-5,10-14H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyYAMJGZXICYDPOA-IBGZPJMESA-N
XLogP2.35
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 45234972
N-(3-hydroxypropyl)-1-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343328
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26343330
1-[(3R)-1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26354413
N-(3-hydroxypropyl)-1-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45245179
1-[(3R)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-(3-hydroxypropyl)triazole-4-carboxamide
CID 26281259
N-(2-hydroxyethyl)-1-[1-[[4-(2-methylphenyl)phenyl]methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45230197
N-(3-hydroxypropyl)-1-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]triazole-4-carboxamide
CID 26344410
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 45250095
1-[(3R)-1-benzylpiperidin-3-yl]-N-cyclopentyltriazole-4-carboxamide
CID 42541563
1-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45194554
1-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
CID 45227883

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (CID 28811962) is N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is CC(C)c1ccc(CN2CCC[C@H](n3cc(C(=O)NCCCO)nn3)C2)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is YAMJGZXICYDPOA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16(2)18-8-6-17(7-9-18)13-25-11-3-5-19(14-25)26-15-20(23-24-26)21(28)22-10-4-12-27/h6-9,15-16,19,27H,3-5,10-14H2,1-2H3,(H,22,28)/t19-/m0/s1.
What are the key properties of N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-1-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 28811962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).