tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate

C23H34N2O3S — CID 176629165

About tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate

tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate (PubChem CID 176629165) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate
• PubChem CID: 176629165
• Molecular Formula: C23H34N2O3S
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.23
• IUPAC Name: tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](COCCC(C)(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H34N2O3S/c1-16-20(29-15-24-16)18-10-8-17(9-11-18)19(14-27-13-12-22(2,3)4)25-21(26)28-23(5,6)7/h8-11,15,19H,12-14H2,1-7H3,(H,25,26)/t19-/m0/s1
• InChIKey: QLUUEPWYNKTGRY-IBGZPJMESA-N
• XLogP: 6.14
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate (CID 176629165) is tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate is Cc1ncsc1-c1ccc([C@H](COCCC(C)(C)C)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate?

The InChIKey is QLUUEPWYNKTGRY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-16-20(29-15-24-16)18-10-8-17(9-11-18)19(14-27-13-12-22(2,3)4)25-21(26)28-23(5,6)7/h8-11,15,19H,12-14H2,1-7H3,(H,25,26)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate?

tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate has a molecular weight of 418.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 176629165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).