N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

C21H31N7O — CID 126442251

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCCN(Cc2ccccc2)C1)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C21H31N7O/c29-21(27-12-9-25(10-13-27)11-14-28-18-22-17-23-28)24-20-7-4-8-26(16-20)15-19-5-2-1-3-6-19/h1-3,5-6,17-18,20H,4,7-16H2,(H,24,29)/t20-/m0/s1
InChIKeyRWKRBQVTEBQRBO-FQEVSTJZSA-N
MW397.53 g/mol
LogP1.27
Rot. Bonds6

About N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide (PubChem CID 126442251) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
PubChem CID126442251
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESO=C(N[C@H]1CCCN(Cc2ccccc2)C1)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C21H31N7O/c29-21(27-12-9-25(10-13-27)11-14-28-18-22-17-23-28)24-20-7-4-8-26(16-20)15-19-5-2-1-3-6-19/h1-3,5-6,17-18,20H,4,7-16H2,(H,24,29)/t20-/m0/s1
InChIKeyRWKRBQVTEBQRBO-FQEVSTJZSA-N
XLogP1.27
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide (CID 126442251) is N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide is O=C(N[C@H]1CCCN(Cc2ccccc2)C1)N1CCN(CCn2cncn2)CC1.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is RWKRBQVTEBQRBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N7O/c29-21(27-12-9-25(10-13-27)11-14-28-18-22-17-23-28)24-20-7-4-8-26(16-20)15-19-5-2-1-3-6-19/h1-3,5-6,17-18,20H,4,7-16H2,(H,24,29)/t20-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 126442251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).