N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide

C20H31N3O2S — CID 24597661

About N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 24597661) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
• PubChem CID: 24597661
• Molecular Formula: C20H31N3O2S
• Molecular Weight: 377.55 g/mol
• Exact Mass: 377.21
• IUPAC Name: N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
• SMILES: CC1CCc2nc(NC(=O)C(NC(=O)C3CCCCC3)C(C)C)sc2C1
• InChI: InChI=1S/C20H31N3O2S/c1-12(2)17(22-18(24)14-7-5-4-6-8-14)19(25)23-20-21-15-10-9-13(3)11-16(15)26-20/h12-14,17H,4-11H2,1-3H3,(H,22,24)(H,21,23,25)
• InChIKey: LFOADPFTDSLMME-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 24597661) is N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide is CC1CCc2nc(NC(=O)C(NC(=O)C3CCCCC3)C(C)C)sc2C1.

What is the InChIKey of N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide?

The InChIKey is LFOADPFTDSLMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-12(2)17(22-18(24)14-7-5-4-6-8-14)19(25)23-20-21-15-10-9-13(3)11-16(15)26-20/h12-14,17H,4-11H2,1-3H3,(H,22,24)(H,21,23,25).

What are the key properties of N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide?

N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 377.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 24597661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).