N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

C29H29N3O3S2 — CID 21168405

About N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 21168405) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 21168405
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)C4CCCCC4)cc3)c3ccccc3)sc2c1
• InChI: InChI=1S/C29H29N3O3S2/c1-35-22-14-17-24-25(18-22)37-29(31-24)32-28(34)26(19-8-4-2-5-9-19)36-23-15-12-21(13-16-23)30-27(33)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20,26H,3,6-7,10-11H2,1H3,(H,30,33)(H,31,32,34)
• InChIKey: ZPOICTQWVOCDQG-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?

The IUPAC name of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 21168405) is N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is COc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)C4CCCCC4)cc3)c3ccccc3)sc2c1.

What is the InChIKey of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?

The InChIKey is ZPOICTQWVOCDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-35-22-14-17-24-25(18-22)37-29(31-24)32-28(34)26(19-8-4-2-5-9-19)36-23-15-12-21(13-16-23)30-27(33)20-10-6-3-7-11-20/h2,4-5,8-9,12-18,20,26H,3,6-7,10-11H2,1H3,(H,30,33)(H,31,32,34).

What are the key properties of N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide?

N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 531.70 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 21168405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).