4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C21H22ClFN4O2S — CID 135307868

IUPAC4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1Nc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,29)17(23)11-25-19(28)15-10-24-18(22)9-16(15)27-20-26-14(12-30-20)8-13-6-4-3-5-7-13/h3-7,9-10,12,17,29H,8,11H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyZKINBNWIVDUBPB-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.36
Rot. Bonds8

About 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 135307868) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
PubChem CID135307868
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
SMILESCC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1Nc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,29)17(23)11-25-19(28)15-10-24-18(22)9-16(15)27-20-26-14(12-30-20)8-13-6-4-3-5-7-13/h3-7,9-10,12,17,29H,8,11H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyZKINBNWIVDUBPB-UHFFFAOYSA-N
XLogP4.36
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The IUPAC name of 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 135307868) is 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(Cl)cc1Nc1nc(Cc2ccccc2)cs1.
What is the InChIKey of 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
The InChIKey is ZKINBNWIVDUBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-21(2,29)17(23)11-25-19(28)15-10-24-18(22)9-16(15)27-20-26-14(12-30-20)8-13-6-4-3-5-7-13/h3-7,9-10,12,17,29H,8,11H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?
4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-1,3-thiazol-2-yl)amino]-6-chloro-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 135307868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).