4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide

C26H30N4O3S2 — CID 20965494

About 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide

4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide (PubChem CID 20965494) has the molecular formula C26H30N4O3S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide
• PubChem CID: 20965494
• Molecular Formula: C26H30N4O3S2
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.18
• IUPAC Name: 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide
• SMILES: CCCCC1CCC(C(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)CC1
• InChI: InChI=1S/C26H30N4O3S2/c1-3-4-5-17-6-8-18(9-7-17)25(32)28-19-10-11-21-22(13-19)35-26(29-21)34-15-20-14-24(31)30-23(27-20)12-16(2)33-30/h10-14,17-18H,3-9,15H2,1-2H3,(H,28,32)
• InChIKey: JBVDHDFYEPKAHS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 89.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide (CID 20965494) is 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2ccc3nc(SCc4cc(=O)n5oc(C)cc5n4)sc3c2)CC1.

What is the InChIKey of 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide?

The InChIKey is JBVDHDFYEPKAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-3-4-5-17-6-8-18(9-7-17)25(32)28-19-10-11-21-22(13-19)35-26(29-21)34-15-20-14-24(31)30-23(27-20)12-16(2)33-30/h10-14,17-18H,3-9,15H2,1-2H3,(H,28,32).

What are the key properties of 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide?

4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide has a molecular weight of 510.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20965494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).