(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide

C25H29ClN4O5S2 — CID 100796109

About (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide

(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide (PubChem CID 100796109) has the molecular formula C25H29ClN4O5S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide
• PubChem CID: 100796109
• Molecular Formula: C25H29ClN4O5S2
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.13
• IUPAC Name: (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)C1
• InChI: InChI=1S/C25H29ClN4O5S2/c1-4-35-22-10-8-18(26)13-23(22)37(32,33)30-11-5-6-17(14-30)24(31)28-19-12-16(7-9-21(19)34-3)20-15-36-25(27-2)29-20/h7-10,12-13,15,17H,4-6,11,14H2,1-3H3,(H,27,29)(H,28,31)/t17-/m1/s1
• InChIKey: QKWDFDBVEZGNJY-QGZVFWFLSA-N
• XLogP: 4.95
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide (CID 100796109) is (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)C1.

What is the InChIKey of (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

The InChIKey is QKWDFDBVEZGNJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29ClN4O5S2/c1-4-35-22-10-8-18(26)13-23(22)37(32,33)30-11-5-6-17(14-30)24(31)28-19-12-16(7-9-21(19)34-3)20-15-36-25(27-2)29-20/h7-10,12-13,15,17H,4-6,11,14H2,1-3H3,(H,27,29)(H,28,31)/t17-/m1/s1.

What are the key properties of (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide?

(3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide has a molecular weight of 565.12 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 100796109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).