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

C20H29N5O3S — CID 5307655

IUPACN-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1
InChIInChI=1S/C20H29N5O3S/c1-2-24(18-9-4-3-5-10-18)12-7-11-22-20(26)17-8-6-13-25(15-17)29(27,28)19-14-21-16-23-19/h3-5,9-10,14,16-17H,2,6-8,11-13,15H2,1H3,(H,21,23)(H,22,26)
InChIKeyKRASGRIQHNXYRE-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.84
Rot. Bonds9

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

N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5307655) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5307655
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1
InChIInChI=1S/C20H29N5O3S/c1-2-24(18-9-4-3-5-10-18)12-7-11-22-20(26)17-8-6-13-25(15-17)29(27,28)19-14-21-16-23-19/h3-5,9-10,14,16-17H,2,6-8,11-13,15H2,1H3,(H,21,23)(H,22,26)
InChIKeyKRASGRIQHNXYRE-UHFFFAOYSA-N
XLogP1.84
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5307655) is N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is CCN(CCCNC(=O)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is KRASGRIQHNXYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-2-24(18-9-4-3-5-10-18)12-7-11-22-20(26)17-8-6-13-25(15-17)29(27,28)19-14-21-16-23-19/h3-5,9-10,14,16-17H,2,6-8,11-13,15H2,1H3,(H,21,23)(H,22,26).
What are the key properties of N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5307655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).