N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide

C28H37ClN4O6S — CID 69441451

About N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide

N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide (PubChem CID 69441451) has the molecular formula C28H37ClN4O6S and a molecular weight of 593.15 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
• PubChem CID: 69441451
• Molecular Formula: C28H37ClN4O6S
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
• SMILES: O=C(CC(COCCN1CCS(O)(O)CC1)NC(=O)c1ccc(N2CCCCC2=O)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H37ClN4O6S/c29-22-6-8-23(9-7-22)30-26(34)19-24(20-39-16-13-32-14-17-40(37,38)18-15-32)31-28(36)21-4-10-25(11-5-21)33-12-2-1-3-27(33)35/h4-11,24,37-38H,1-3,12-20H2,(H,30,34)(H,31,36)
• InChIKey: VVJHCVDJIKQEJL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
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-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?

The IUPAC name of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide (CID 69441451) is N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide.

What is the SMILES notation for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?

The canonical SMILES for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide is O=C(CC(COCCN1CCS(O)(O)CC1)NC(=O)c1ccc(N2CCCCC2=O)cc1)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?

The InChIKey is VVJHCVDJIKQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O6S/c29-22-6-8-23(9-7-22)30-26(34)19-24(20-39-16-13-32-14-17-40(37,38)18-15-32)31-28(36)21-4-10-25(11-5-21)33-12-2-1-3-27(33)35/h4-11,24,37-38H,1-3,12-20H2,(H,30,34)(H,31,36).

What are the key properties of N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide?

N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide has a molecular weight of 593.15 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroanilino)-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]-4-oxobutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide is sourced from PubChem (CID 69441451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).