N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C20H29N5O3S — CID 5309045

IUPACN-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(C)c1
InChIInChI=1S/C20H29N5O3S/c1-4-24(5-2)17-8-9-18(15(3)11-17)23-20(26)16-7-6-10-25(13-16)29(27,28)19-12-21-14-22-19/h8-9,11-12,14,16H,4-7,10,13H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyKXFXGQXQYUCOQY-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.60
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5309045) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5309045
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(C)c1
InChIInChI=1S/C20H29N5O3S/c1-4-24(5-2)17-8-9-18(15(3)11-17)23-20(26)16-7-6-10-25(13-16)29(27,28)19-12-21-14-22-19/h8-9,11-12,14,16H,4-7,10,13H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyKXFXGQXQYUCOQY-UHFFFAOYSA-N
XLogP2.60
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5309045) is N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is CCN(CC)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is KXFXGQXQYUCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-4-24(5-2)17-8-9-18(15(3)11-17)23-20(26)16-7-6-10-25(13-16)29(27,28)19-12-21-14-22-19/h8-9,11-12,14,16H,4-7,10,13H2,1-3H3,(H,21,22)(H,23,26).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5309045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).