N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

C25H29N3O3S2 — CID 19299112

About N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide

N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 19299112) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 19299112
• Molecular Formula: C25H29N3O3S2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)C4CCCCC4)c3)sc2c1
• InChI: InChI=1S/C25H29N3O3S2/c1-3-31-19-12-13-21-22(15-19)33-25(27-21)28-23(29)16(2)32-20-11-7-10-18(14-20)26-24(30)17-8-5-4-6-9-17/h7,10-17H,3-6,8-9H2,1-2H3,(H,26,30)(H,27,28,29)
• InChIKey: AENZHDQEVFKQCQ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The IUPAC name of N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 19299112) is N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)C4CCCCC4)c3)sc2c1.

What is the InChIKey of N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

The InChIKey is AENZHDQEVFKQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-3-31-19-12-13-21-22(15-19)33-25(27-21)28-23(29)16(2)32-20-11-7-10-18(14-20)26-24(30)17-8-5-4-6-9-17/h7,10-17H,3-6,8-9H2,1-2H3,(H,26,30)(H,27,28,29).

What are the key properties of N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide?

N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 483.66 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19299112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).