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

C19H27N5O3S — CID 5308830

IUPACN-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1
InChIInChI=1S/C19H27N5O3S/c1-2-23(17-8-4-3-5-9-17)12-10-21-19(25)16-7-6-11-24(14-16)28(26,27)18-13-20-15-22-18/h3-5,8-9,13,15-16H,2,6-7,10-12,14H2,1H3,(H,20,22)(H,21,25)
InChIKeyOFHGXOCVDZBKIH-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.45
Rot. Bonds8

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

N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5308830) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5308830
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC NameN-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1
InChIInChI=1S/C19H27N5O3S/c1-2-23(17-8-4-3-5-9-17)12-10-21-19(25)16-7-6-11-24(14-16)28(26,27)18-13-20-15-22-18/h3-5,8-9,13,15-16H,2,6-7,10-12,14H2,1H3,(H,20,22)(H,21,25)
InChIKeyOFHGXOCVDZBKIH-UHFFFAOYSA-N
XLogP1.45
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5308830) is N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is CCN(CCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1.
What is the InChIKey of N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is OFHGXOCVDZBKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-2-23(17-8-4-3-5-9-17)12-10-21-19(25)16-7-6-11-24(14-16)28(26,27)18-13-20-15-22-18/h3-5,8-9,13,15-16H,2,6-7,10-12,14H2,1H3,(H,20,22)(H,21,25).
What are the key properties of N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethylanilino)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5308830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).