tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate

C25H38N4O4S2 — CID 167132330

About tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate (PubChem CID 167132330) has the molecular formula C25H38N4O4S2 and a molecular weight of 522.74 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate
• PubChem CID: 167132330
• Molecular Formula: C25H38N4O4S2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.23
• IUPAC Name: tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate
• SMILES: CCC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCC(N(C)C(=O)OC(C)(C)C)C3)s2)o1
• InChI: InChI=1S/C25H38N4O4S2/c1-8-25(5,6)18-13-26-19(32-18)15-34-20-14-27-22(35-20)28-21(30)16-10-9-11-17(12-16)29(7)23(31)33-24(2,3)4/h13-14,16-17H,8-12,15H2,1-7H3,(H,27,28,30)
• InChIKey: VRCSLKLJNBMCCV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.56 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	522.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate (CID 167132330) is tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate is CCC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCC(N(C)C(=O)OC(C)(C)C)C3)s2)o1.

What is the InChIKey of tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate?

The InChIKey is VRCSLKLJNBMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S2/c1-8-25(5,6)18-13-26-19(32-18)15-34-20-14-27-22(35-20)28-21(30)16-10-9-11-17(12-16)29(7)23(31)33-24(2,3)4/h13-14,16-17H,8-12,15H2,1-7H3,(H,27,28,30).

What are the key properties of tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate?

tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 522.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[3-[[5-[[5-(2-methylbutan-2-yl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 167132330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).