1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

C22H27ClN4O4S2 — CID 53074795

About 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 53074795) has the molecular formula C22H27ClN4O4S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
• PubChem CID: 53074795
• Molecular Formula: C22H27ClN4O4S2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.12
• IUPAC Name: 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cn1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)CC1
• InChI: InChI=1S/C22H27ClN4O4S2/c23-18-5-6-19(24-14-18)25-21(28)16-7-11-27(12-8-16)33(30,31)20-13-17(15-32-20)22(29)26-9-3-1-2-4-10-26/h5-6,13-16H,1-4,7-12H2,(H,24,25,28)
• InChIKey: LLLRGNQSDQTKQT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The IUPAC name of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (CID 53074795) is 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)CC1.

What is the InChIKey of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The InChIKey is LLLRGNQSDQTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S2/c23-18-5-6-19(24-14-18)25-21(28)16-7-11-27(12-8-16)33(30,31)20-13-17(15-32-20)22(29)26-9-3-1-2-4-10-26/h5-6,13-16H,1-4,7-12H2,(H,24,25,28).

What are the key properties of 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 53074795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).