tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

C37H41BrF2N6O5S3 — CID 68726971

IUPACtert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCN(Cc1nc(-c2cccnc2F)c(Br)s1)C(=O)OC(C)(C)C.CNC(=O)OC(c1nc(-c2cccnc2F)c(Sc2cccc(OC)c2)s1)C(C)(C)C
InChIInChI=1S/C22H24FN3O3S2.C15H17BrFN3O2S/c1-22(2,3)17(29-21(27)24-4)19-26-16(15-10-7-11-25-18(15)23)20(31-19)30-14-9-6-8-13(12-14)28-5;1-15(2,3)22-14(21)20(4)8-10-19-11(12(16)23-10)9-6-5-7-18-13(9)17/h6-12,17H,1-5H3,(H,24,27);5-7H,8H2,1-4H3
InChIKeyTTYGSFSTRGHHNW-UHFFFAOYSA-N
MW863.87 g/mol
LogP10.42
Rot. Bonds9

About tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate

tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 68726971) has the molecular formula C37H41BrF2N6O5S3 and a molecular weight of 863.87 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID68726971
Molecular FormulaC37H41BrF2N6O5S3
Molecular Weight863.87 g/mol
Exact Mass862.15
IUPAC Nametert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCN(Cc1nc(-c2cccnc2F)c(Br)s1)C(=O)OC(C)(C)C.CNC(=O)OC(c1nc(-c2cccnc2F)c(Sc2cccc(OC)c2)s1)C(C)(C)C
InChIInChI=1S/C22H24FN3O3S2.C15H17BrFN3O2S/c1-22(2,3)17(29-21(27)24-4)19-26-16(15-10-7-11-25-18(15)23)20(31-19)30-14-9-6-8-13(12-14)28-5;1-15(2,3)22-14(21)20(4)8-10-19-11(12(16)23-10)9-6-5-7-18-13(9)17/h6-12,17H,1-5H3,(H,24,27);5-7H,8H2,1-4H3
InChIKeyTTYGSFSTRGHHNW-UHFFFAOYSA-N
XLogP10.42
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 68726971) is tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is CN(Cc1nc(-c2cccnc2F)c(Br)s1)C(=O)OC(C)(C)C.CNC(=O)OC(c1nc(-c2cccnc2F)c(Sc2cccc(OC)c2)s1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is TTYGSFSTRGHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2.C15H17BrFN3O2S/c1-22(2,3)17(29-21(27)24-4)19-26-16(15-10-7-11-25-18(15)23)20(31-19)30-14-9-6-8-13(12-14)28-5;1-15(2,3)22-14(21)20(4)8-10-19-11(12(16)23-10)9-6-5-7-18-13(9)17/h6-12,17H,1-5H3,(H,24,27);5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate?
tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 863.87 g/mol, XLogP of 10.42, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-4-(2-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-N-methylcarbamate;[1-[4-(2-fluoro-3-pyridinyl)-5-(3-methoxyphenyl)sulfanyl-1,3-thiazol-2-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 68726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).