N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C23H33N5O3S — CID 5308632

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C23H33N5O3S/c29-23(21-7-4-11-28(17-21)32(30,31)22-16-24-18-26-22)25-10-14-27-12-8-20(9-13-27)15-19-5-2-1-3-6-19/h1-3,5-6,16,18,20-21H,4,7-15,17H2,(H,24,26)(H,25,29)
InChIKeyZYEOBXKMCWEGRO-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.88
Rot. Bonds8

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5308632) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5308632
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C23H33N5O3S/c29-23(21-7-4-11-28(17-21)32(30,31)22-16-24-18-26-22)25-10-14-27-12-8-20(9-13-27)15-19-5-2-1-3-6-19/h1-3,5-6,16,18,20-21H,4,7-15,17H2,(H,24,26)(H,25,29)
InChIKeyZYEOBXKMCWEGRO-UHFFFAOYSA-N
XLogP1.88
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5308632) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is ZYEOBXKMCWEGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c29-23(21-7-4-11-28(17-21)32(30,31)22-16-24-18-26-22)25-10-14-27-12-8-20(9-13-27)15-19-5-2-1-3-6-19/h1-3,5-6,16,18,20-21H,4,7-15,17H2,(H,24,26)(H,25,29).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5308632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).