N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide

C29H36F2N4O5S2 — CID 172994307

About N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide

N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide (PubChem CID 172994307) has the molecular formula C29H36F2N4O5S2 and a molecular weight of 622.76 g/mol. Its IUPAC name is N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide
• PubChem CID: 172994307
• Molecular Formula: C29H36F2N4O5S2
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.21
• IUPAC Name: N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide
• SMILES: CCCCCCCCS(=O)(=O)N1CCCC(C(=O)Nc2nc3ccc(NC(=O)c4ccc(F)c(OC)c4F)cc3s2)C1
• InChI: InChI=1S/C29H36F2N4O5S2/c1-3-4-5-6-7-8-16-42(38,39)35-15-9-10-19(18-35)27(36)34-29-33-23-14-11-20(17-24(23)41-29)32-28(37)21-12-13-22(30)26(40-2)25(21)31/h11-14,17,19H,3-10,15-16,18H2,1-2H3,(H,32,37)(H,33,34,36)
• InChIKey: NJYYXRNBVMFDTI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide?

The IUPAC name of N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide (CID 172994307) is N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide.

What is the SMILES notation for N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide?

The canonical SMILES for N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide is CCCCCCCCS(=O)(=O)N1CCCC(C(=O)Nc2nc3ccc(NC(=O)c4ccc(F)c(OC)c4F)cc3s2)C1.

What is the InChIKey of N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide?

The InChIKey is NJYYXRNBVMFDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O5S2/c1-3-4-5-6-7-8-16-42(38,39)35-15-9-10-19(18-35)27(36)34-29-33-23-14-11-20(17-24(23)41-29)32-28(37)21-12-13-22(30)26(40-2)25(21)31/h11-14,17,19H,3-10,15-16,18H2,1-2H3,(H,32,37)(H,33,34,36).

What are the key properties of N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide?

N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide has a molecular weight of 622.76 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]-1-octylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 172994307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).