1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide

C25H33N3O4S2 — CID 53074839

IUPAC1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCCC4)cs3)CC2)c1
InChIInChI=1S/C25H33N3O4S2/c1-2-19-8-7-9-22(16-19)26-24(29)20-10-14-28(15-11-20)34(31,32)23-17-21(18-33-23)25(30)27-12-5-3-4-6-13-27/h7-9,16-18,20H,2-6,10-15H2,1H3,(H,26,29)
InChIKeyMBEFAFVNKALXKA-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide

1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide (PubChem CID 53074839) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
PubChem CID53074839
Molecular FormulaC25H33N3O4S2
Molecular Weight503.69 g/mol
Exact Mass503.19
IUPAC Name1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCCC4)cs3)CC2)c1
InChIInChI=1S/C25H33N3O4S2/c1-2-19-8-7-9-22(16-19)26-24(29)20-10-14-28(15-11-20)34(31,32)23-17-21(18-33-23)25(30)27-12-5-3-4-6-13-27/h7-9,16-18,20H,2-6,10-15H2,1H3,(H,26,29)
InChIKeyMBEFAFVNKALXKA-UHFFFAOYSA-N
XLogP4.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
N-(3-chloro-2-methylphenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028338
N-(3-ethylphenyl)-1-[1-methyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 50822108
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53027296
N-(3-chloro-4-fluorophenyl)-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028354
N-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53006794
N-(4-cyanophenyl)-1-[4-(pyrrolidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53074737
N-[(4-methylphenyl)methyl]-1-[4-(piperidine-1-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53028335
[5-(4-methylpiperidin-1-yl)sulfonylthiophen-3-yl]-piperidin-1-ylmethanone
CID 50777781
N-(3-ethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26736509
N-(3-ethylphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26795871
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 53074795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide (CID 53074839) is 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide is CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCCCCC4)cs3)CC2)c1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
The InChIKey is MBEFAFVNKALXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-2-19-8-7-9-22(16-19)26-24(29)20-10-14-28(15-11-20)34(31,32)23-17-21(18-33-23)25(30)27-12-5-3-4-6-13-27/h7-9,16-18,20H,2-6,10-15H2,1H3,(H,26,29).
What are the key properties of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide?
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 53074839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).