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

C24H27N3O2S2 — CID 19299109

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

N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 19299109) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• PubChem CID: 19299109
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
• SMILES: Cc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)C4CCCCC4)c3)sc2c1
• InChI: InChI=1S/C24H27N3O2S2/c1-15-11-12-20-21(13-15)31-24(26-20)27-22(28)16(2)30-19-10-6-9-18(14-19)25-23(29)17-7-4-3-5-8-17/h6,9-14,16-17H,3-5,7-8H2,1-2H3,(H,25,29)(H,26,27,28)
• InChIKey: JAAAFYNZEBZBLM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide (CID 19299109) is N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is Cc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)C4CCCCC4)c3)sc2c1.

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

The InChIKey is JAAAFYNZEBZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-15-11-12-20-21(13-15)31-24(26-20)27-22(28)16(2)30-19-10-6-9-18(14-19)25-23(29)17-7-4-3-5-8-17/h6,9-14,16-17H,3-5,7-8H2,1-2H3,(H,25,29)(H,26,27,28).

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

N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 453.63 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 19299109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).