N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide

C21H19ClFN3O3S — CID 121397182

IUPACN-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide
SMILESCc1cnc(-c2cc(OC3COC3)cc(C(=O)NC(C)c3ncc(Cl)cc3F)c2)s1
InChIInChI=1S/C21H19ClFN3O3S/c1-11-7-25-21(30-11)14-3-13(4-16(5-14)29-17-9-28-10-17)20(27)26-12(2)19-18(23)6-15(22)8-24-19/h3-8,12,17H,9-10H2,1-2H3,(H,26,27)
InChIKeyDXVSMJSLGFWBSV-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.57
Rot. Bonds6

About N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide

N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide (PubChem CID 121397182) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide.

Molecular Properties

Compound NameN-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide
PubChem CID121397182
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC NameN-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide
SMILESCc1cnc(-c2cc(OC3COC3)cc(C(=O)NC(C)c3ncc(Cl)cc3F)c2)s1
InChIInChI=1S/C21H19ClFN3O3S/c1-11-7-25-21(30-11)14-3-13(4-16(5-14)29-17-9-28-10-17)20(27)26-12(2)19-18(23)6-15(22)8-24-19/h3-8,12,17H,9-10H2,1-2H3,(H,26,27)
InChIKeyDXVSMJSLGFWBSV-UHFFFAOYSA-N
XLogP4.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide?
The IUPAC name of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide (CID 121397182) is N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide.
What is the SMILES notation for N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide?
The canonical SMILES for N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide is Cc1cnc(-c2cc(OC3COC3)cc(C(=O)NC(C)c3ncc(Cl)cc3F)c2)s1.
What is the InChIKey of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide?
The InChIKey is DXVSMJSLGFWBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-11-7-25-21(30-11)14-3-13(4-16(5-14)29-17-9-28-10-17)20(27)26-12(2)19-18(23)6-15(22)8-24-19/h3-8,12,17H,9-10H2,1-2H3,(H,26,27).
What are the key properties of N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide?
N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide has a molecular weight of 447.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-1,3-thiazol-2-yl)-5-(oxetan-3-yloxy)benzamide is sourced from PubChem (CID 121397182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).