N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C25H27N3O4S3 — CID 16939003

About N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 16939003) has the molecular formula C25H27N3O4S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
• PubChem CID: 16939003
• Molecular Formula: C25H27N3O4S3
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
• SMILES: CC(C)c1cccc2sc(N(Cc3ccco3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12
• InChI: InChI=1S/C25H27N3O4S3/c1-17(2)20-7-3-8-21-23(20)26-25(34-21)28(16-19-6-4-14-32-19)24(29)18-10-12-27(13-11-18)35(30,31)22-9-5-15-33-22/h3-9,14-15,17-18H,10-13,16H2,1-2H3
• InChIKey: RHISJVBNKQCVJJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 83.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 16939003) is N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is CC(C)c1cccc2sc(N(Cc3ccco3)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)nc12.

What is the InChIKey of N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

The InChIKey is RHISJVBNKQCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S3/c1-17(2)20-7-3-8-21-23(20)26-25(34-21)28(16-19-6-4-14-32-19)24(29)18-10-12-27(13-11-18)35(30,31)22-9-5-15-33-22/h3-9,14-15,17-18H,10-13,16H2,1-2H3.

What are the key properties of N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?

N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16939003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).