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

C16H16F3N3O3S — CID 58258908

IUPACtert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cnccc1C(F)(F)F)c1ncc(C=O)s1
InChIInChI=1S/C16H16F3N3O3S/c1-15(2,3)25-14(24)22(13-21-7-11(9-23)26-13)8-10-6-20-5-4-12(10)16(17,18)19/h4-7,9H,8H2,1-3H3
InChIKeySDBBKJAAMJQBMI-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.31
Rot. Bonds4

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

tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 58258908) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
PubChem CID58258908
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Nametert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cnccc1C(F)(F)F)c1ncc(C=O)s1
InChIInChI=1S/C16H16F3N3O3S/c1-15(2,3)25-14(24)22(13-21-7-11(9-23)26-13)8-10-6-20-5-4-12(10)16(17,18)19/h4-7,9H,8H2,1-3H3
InChIKeySDBBKJAAMJQBMI-UHFFFAOYSA-N
XLogP4.31
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 58258908) is tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cnccc1C(F)(F)F)c1ncc(C=O)s1.
What is the InChIKey of tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is SDBBKJAAMJQBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-15(2,3)25-14(24)22(13-21-7-11(9-23)26-13)8-10-6-20-5-4-12(10)16(17,18)19/h4-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 387.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 58258908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).