N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide

C30H39N5O2 — CID 58861907

IUPACN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C30H39N5O2/c1-23-31-29(22-24-8-4-2-5-9-24)33-35(23)27-12-17-34(18-13-27)19-14-28(25-10-6-3-7-11-25)32-30(36)26-15-20-37-21-16-26/h2-11,26-28H,12-22H2,1H3,(H,32,36)/t28-/m0/s1
InChIKeyCIIBWDKATGZKGV-NDEPHWFRSA-N
MW501.68 g/mol
LogP4.49
Rot. Bonds9

About N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide

N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide (PubChem CID 58861907) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide
PubChem CID58861907
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC NameN-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1
InChIInChI=1S/C30H39N5O2/c1-23-31-29(22-24-8-4-2-5-9-24)33-35(23)27-12-17-34(18-13-27)19-14-28(25-10-6-3-7-11-25)32-30(36)26-15-20-37-21-16-26/h2-11,26-28H,12-22H2,1H3,(H,32,36)/t28-/m0/s1
InChIKeyCIIBWDKATGZKGV-NDEPHWFRSA-N
XLogP4.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]-2-(oxan-4-yl)acetamide
CID 139993460
3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
CID 58861890
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 58861855
N-[1-phenyl-3-[4-(2-phenylpropanoylamino)piperidin-1-yl]propyl]cyclobutanecarboxamide
CID 23570398
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
N-[(1S)-3-[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]-1-(3-fluorophenyl)propyl]cyclobutanecarboxamide
CID 10117959
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 58631033
N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide?
The IUPAC name of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide (CID 58861907) is N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide?
The canonical SMILES for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide is Cc1nc(Cc2ccccc2)nn1C1CCN(CC[C@H](NC(=O)C2CCOCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide?
The InChIKey is CIIBWDKATGZKGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-23-31-29(22-24-8-4-2-5-9-24)33-35(23)27-12-17-34(18-13-27)19-14-28(25-10-6-3-7-11-25)32-30(36)26-15-20-37-21-16-26/h2-11,26-28H,12-22H2,1H3,(H,32,36)/t28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide?
N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]oxane-4-carboxamide is sourced from PubChem (CID 58861907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).