N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide

C21H20N4O2S3 — CID 20939459

About N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide (PubChem CID 20939459) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
• PubChem CID: 20939459
• Molecular Formula: C21H20N4O2S3
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.07
• IUPAC Name: N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
• SMILES: O=C(Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1)C1CCCCC1
• InChI: InChI=1S/C21H20N4O2S3/c26-18-11-15(23-20-25(18)8-9-28-20)12-29-21-24-16-7-6-14(10-17(16)30-21)22-19(27)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,22,27)
• InChIKey: LDMQPBRJCDUCDB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide (CID 20939459) is N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide is O=C(Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1)C1CCCCC1.

What is the InChIKey of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide?

The InChIKey is LDMQPBRJCDUCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c26-18-11-15(23-20-25(18)8-9-28-20)12-29-21-24-16-7-6-14(10-17(16)30-21)22-19(27)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,22,27).

What are the key properties of N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide?

N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide is sourced from PubChem (CID 20939459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).