tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate

C14H17F3N4O5S — CID 134461702

IUPACtert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C14H17F3N4O5S/c1-13(2,3)26-12(24)20-19-9(23)8-10(21-4-5-25-6-7(21)22)27-11(18-8)14(15,16)17/h4-6H2,1-3H3,(H,19,23)(H,20,24)
InChIKeySMWLPNJCERRYPM-UHFFFAOYSA-N
MW410.37 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate

tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate (PubChem CID 134461702) has the molecular formula C14H17F3N4O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate
PubChem CID134461702
Molecular FormulaC14H17F3N4O5S
Molecular Weight410.37 g/mol
Exact Mass410.09
IUPAC Nametert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O
InChIInChI=1S/C14H17F3N4O5S/c1-13(2,3)26-12(24)20-19-9(23)8-10(21-4-5-25-6-7(21)22)27-11(18-8)14(15,16)17/h4-6H2,1-3H3,(H,19,23)(H,20,24)
InChIKeySMWLPNJCERRYPM-UHFFFAOYSA-N
XLogP1.69
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-Oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbohydrazide
CID 126482666
tert-butyl N-[[2-(1-fluorocyclobutyl)-5-morpholin-4-yl-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482727
tert-butyl N-ethyl-N-[[2-(1-fluorocyclobutyl)-5-morpholin-4-yl-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482800
ethyl N-tert-butyl-N-[[2-(1-fluorocyclobutyl)-5-morpholin-4-yl-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482801
5-Morpholin-4-yl-2-(trifluoromethyl)-1,3-thiazole-4-carbohydrazide
CID 137355678
Ethane;5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbohydrazide
CID 142553274
5-[Methyl-[2-(2-oxoethoxy)ethyl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carbohydrazide
CID 167159314
tert-butyl N-[[5-morpholin-4-yl-2-(2-morpholin-4-ylpropan-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482675
tert-butyl N-ethyl-N-[[5-morpholin-4-yl-2-(2-morpholin-4-ylpropan-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482835
ethyl N-tert-butyl-N-[[5-morpholin-4-yl-2-(2-morpholin-4-ylpropan-2-yl)-1,3-thiazole-4-carbonyl]amino]carbamate
CID 126482836
2-Methyl-5-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 161101698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate (CID 134461702) is tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1nc(C(F)(F)F)sc1N1CCOCC1=O.
What is the InChIKey of tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate?
The InChIKey is SMWLPNJCERRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O5S/c1-13(2,3)26-12(24)20-19-9(23)8-10(21-4-5-25-6-7(21)22)27-11(18-8)14(15,16)17/h4-6H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate?
tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate has a molecular weight of 410.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 134461702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).