cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate

C22H26N4O3S2 — CID 159827142

About cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate

cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (PubChem CID 159827142) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
• PubChem CID: 159827142
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
• SMILES: C=S(C)(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
• InChI: InChI=1S/C22H26N4O3S2/c1-14-19(25-22(27)29-17-7-5-4-6-8-17)11-16(13-23-14)15-9-10-18-20(12-15)30-21(24-18)26-31(2,3)28/h9-13,17H,2,4-8H2,1,3H3,(H,25,27)(H,24,26,28)
• InChIKey: ULUPIVGVDXEOMS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?

The IUPAC name of cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (CID 159827142) is cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.

What is the SMILES notation for cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?

The canonical SMILES for cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is C=S(C)(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.

What is the InChIKey of cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?

The InChIKey is ULUPIVGVDXEOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-19(25-22(27)29-17-7-5-4-6-8-17)11-16(13-23-14)15-9-10-18-20(12-15)30-21(24-18)26-31(2,3)28/h9-13,17H,2,4-8H2,1,3H3,(H,25,27)(H,24,26,28).

What are the key properties of cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?

cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate has a molecular weight of 458.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl N-[2-methyl-5-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 159827142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).