tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H21F2N3O4S — CID 59580494

IUPACtert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1F
InChIInChI=1S/C18H21F2N3O4S/c1-17(2,3)26-15(24)23(16(25)27-18(4,5)6)14-12(20)22-13(28-14)10-7-11(19)9-21-8-10/h7-9H,1-6H3
InChIKeyCABPCHHSVDWDBZ-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.16
Rot. Bonds2

About tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59580494) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59580494
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Nametert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1F
InChIInChI=1S/C18H21F2N3O4S/c1-17(2,3)26-15(24)23(16(25)27-18(4,5)6)14-12(20)22-13(28-14)10-7-11(19)9-21-8-10/h7-9H,1-6H3
InChIKeyCABPCHHSVDWDBZ-UHFFFAOYSA-N
XLogP5.16
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59580494) is tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cncc(F)c2)nc1F.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CABPCHHSVDWDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-17(2,3)26-15(24)23(16(25)27-18(4,5)6)14-12(20)22-13(28-14)10-7-11(19)9-21-8-10/h7-9H,1-6H3.
What are the key properties of tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 413.45 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).