1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide

C24H26Cl2N4O5S3 — CID 174550141

About 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide (PubChem CID 174550141) has the molecular formula C24H26Cl2N4O5S3 and a molecular weight of 617.60 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide
• PubChem CID: 174550141
• Molecular Formula: C24H26Cl2N4O5S3
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.04
• IUPAC Name: 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide
• SMILES: C=CC(c1ccc(Cl)s1)S(=O)(=O)NC(=O)C1CCN(c2ncc(-c3ncc(CC)o3)c(S(C)=O)c2Cl)CC1
• InChI: InChI=1S/C24H26Cl2N4O5S3/c1-4-15-12-28-24(35-15)16-13-27-22(20(26)21(16)37(3)32)30-10-8-14(9-11-30)23(31)29-38(33,34)18(5-2)17-6-7-19(25)36-17/h5-7,12-14,18H,2,4,8-11H2,1,3H3,(H,29,31)
• InChIKey: MIKJLHDWHAQGGY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 122.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide (CID 174550141) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide is C=CC(c1ccc(Cl)s1)S(=O)(=O)NC(=O)C1CCN(c2ncc(-c3ncc(CC)o3)c(S(C)=O)c2Cl)CC1.

What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?

The InChIKey is MIKJLHDWHAQGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5S3/c1-4-15-12-28-24(35-15)16-13-27-22(20(26)21(16)37(3)32)30-10-8-14(9-11-30)23(31)29-38(33,34)18(5-2)17-6-7-19(25)36-17/h5-7,12-14,18H,2,4,8-11H2,1,3H3,(H,29,31).

What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide?

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-methylsulfinyl-2-pyridinyl]-N-[1-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 174550141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).