2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide

C13H20FN3O2S — CID 58747625

IUPAC2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide
SMILESCN(CO)C(=O)N1CCc2sc(C(C)(C)C)nc2C1F
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)11-15-9-8(20-11)5-6-17(10(9)14)12(19)16(4)7-18/h10,18H,5-7H2,1-4H3
InChIKeyDAPGVYDTTUBJDE-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.27
Rot. Bonds1

About 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide

2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide (PubChem CID 58747625) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide
PubChem CID58747625
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide
SMILESCN(CO)C(=O)N1CCc2sc(C(C)(C)C)nc2C1F
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)11-15-9-8(20-11)5-6-17(10(9)14)12(19)16(4)7-18/h10,18H,5-7H2,1-4H3
InChIKeyDAPGVYDTTUBJDE-UHFFFAOYSA-N
XLogP2.27
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide?
The IUPAC name of 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide (CID 58747625) is 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide is CN(CO)C(=O)N1CCc2sc(C(C)(C)C)nc2C1F.
What is the InChIKey of 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide?
The InChIKey is DAPGVYDTTUBJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-13(2,3)11-15-9-8(20-11)5-6-17(10(9)14)12(19)16(4)7-18/h10,18H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide?
2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-N-(hydroxymethyl)-N-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxamide is sourced from PubChem (CID 58747625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).