tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate

C24H30N4O4S2 — CID 22971468

About tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate (PubChem CID 22971468) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
• PubChem CID: 22971468
• Molecular Formula: C24H30N4O4S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.17
• IUPAC Name: tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
• InChI: InChI=1S/C24H30N4O4S2/c1-23(2,3)17-12-25-19(31-17)14-33-20-13-26-21(34-20)28-18(29)11-15-8-7-9-16(10-15)27-22(30)32-24(4,5)6/h7-10,12-13H,11,14H2,1-6H3,(H,27,30)(H,26,28,29)
• InChIKey: AIJUCHIBYYBRSI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate (CID 22971468) is tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1.

What is the InChIKey of tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate?

The InChIKey is AIJUCHIBYYBRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-23(2,3)17-12-25-19(31-17)14-33-20-13-26-21(34-20)28-18(29)11-15-8-7-9-16(10-15)27-22(30)32-24(4,5)6/h7-10,12-13H,11,14H2,1-6H3,(H,27,30)(H,26,28,29).

What are the key properties of tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate?

tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 22971468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).