N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C20H27N3O3S — CID 42185894

About N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 42185894) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
• PubChem CID: 42185894
• Molecular Formula: C20H27N3O3S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.18
• IUPAC Name: N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
• SMILES: COc1ccc2nc(NC(=O)[C@@H](NC(=O)C3CCCCC3)C(C)C)sc2c1
• InChI: InChI=1S/C20H27N3O3S/c1-12(2)17(22-18(24)13-7-5-4-6-8-13)19(25)23-20-21-15-10-9-14(26-3)11-16(15)27-20/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1
• InChIKey: BAMAOHZQUCPIEE-KRWDZBQOSA-N
• XLogP: 3.96
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 42185894) is N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is COc1ccc2nc(NC(=O)[C@@H](NC(=O)C3CCCCC3)C(C)C)sc2c1.

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

The InChIKey is BAMAOHZQUCPIEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-12(2)17(22-18(24)13-7-5-4-6-8-13)19(25)23-20-21-15-10-9-14(26-3)11-16(15)27-20/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,21,23,25)/t17-/m0/s1.

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

N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42185894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).