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

C19H24FN3O3S2 — CID 59580409

IUPACtert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate
SMILESCSCC(C)C(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cccnc2F)nc1C
InChIInChI=1S/C19H24FN3O3S2/c1-11(10-27-6)16(24)23(18(25)26-19(3,4)5)17-12(2)22-15(28-17)13-8-7-9-21-14(13)20/h7-9,11H,10H2,1-6H3
InChIKeyPLMSSJWTOXLHCN-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.92
Rot. Bonds5

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

tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate (PubChem CID 59580409) has the molecular formula C19H24FN3O3S2 and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate
PubChem CID59580409
Molecular FormulaC19H24FN3O3S2
Molecular Weight425.55 g/mol
Exact Mass425.12
IUPAC Nametert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate
SMILESCSCC(C)C(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cccnc2F)nc1C
InChIInChI=1S/C19H24FN3O3S2/c1-11(10-27-6)16(24)23(18(25)26-19(3,4)5)17-12(2)22-15(28-17)13-8-7-9-21-14(13)20/h7-9,11H,10H2,1-6H3
InChIKeyPLMSSJWTOXLHCN-UHFFFAOYSA-N
XLogP4.92
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)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-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate?
The IUPAC name of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate (CID 59580409) is tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate is CSCC(C)C(=O)N(C(=O)OC(C)(C)C)c1sc(-c2cccnc2F)nc1C.
What is the InChIKey of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate?
The InChIKey is PLMSSJWTOXLHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S2/c1-11(10-27-6)16(24)23(18(25)26-19(3,4)5)17-12(2)22-15(28-17)13-8-7-9-21-14(13)20/h7-9,11H,10H2,1-6H3.
What are the key properties of tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate?
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate has a molecular weight of 425.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-(2-methyl-3-methylsulfanylpropanoyl)carbamate is sourced from PubChem (CID 59580409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).