1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

C16H20N4O3S2 — CID 5309367

IUPAC1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1
InChIInChI=1S/C16H20N4O3S2/c1-24-14-6-2-5-13(8-14)19-16(21)12-4-3-7-20(10-12)25(22,23)15-9-17-11-18-15/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,17,18)(H,19,21)
InChIKeyIHEBKSNEMAKRDN-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.17
Rot. Bonds5

About 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide

1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (PubChem CID 5309367) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
PubChem CID5309367
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
SMILESCSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1
InChIInChI=1S/C16H20N4O3S2/c1-24-14-6-2-5-13(8-14)19-16(21)12-4-3-7-20(10-12)25(22,23)15-9-17-11-18-15/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,17,18)(H,19,21)
InChIKeyIHEBKSNEMAKRDN-UHFFFAOYSA-N
XLogP2.17
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide (CID 5309367) is 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1.
What is the InChIKey of 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
The InChIKey is IHEBKSNEMAKRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-24-14-6-2-5-13(8-14)19-16(21)12-4-3-7-20(10-12)25(22,23)15-9-17-11-18-15/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide?
1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylsulfonyl)-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 5309367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).