tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate

C16H19FN2O3S — CID 89270445

IUPACtert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)C1=NCC(C=O)S1
InChIInChI=1S/C16H19FN2O3S/c1-16(2,3)22-15(21)19(14-18-8-13(10-20)23-14)9-11-4-6-12(17)7-5-11/h4-7,10,13H,8-9H2,1-3H3
InChIKeyASAQMRQGMGISSN-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate

tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate (PubChem CID 89270445) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
PubChem CID89270445
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Nametert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)C1=NCC(C=O)S1
InChIInChI=1S/C16H19FN2O3S/c1-16(2,3)22-15(21)19(14-18-8-13(10-20)23-14)9-11-4-6-12(17)7-5-11/h4-7,10,13H,8-9H2,1-3H3
InChIKeyASAQMRQGMGISSN-UHFFFAOYSA-N
XLogP3.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl N-[(4-fluorophenyl)methyl]-N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 166513813
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
CID 68705994
ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67378244
tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 168967015
tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 168966961
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate (CID 89270445) is tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1)C1=NCC(C=O)S1.
What is the InChIKey of tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate?
The InChIKey is ASAQMRQGMGISSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-16(2,3)22-15(21)19(14-18-8-13(10-20)23-14)9-11-4-6-12(17)7-5-11/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate?
tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate has a molecular weight of 338.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 89270445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).