3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C16H13F2N3OS — CID 25366776

IUPAC3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1ccc(-c2noc3c2CN(Cc2nccs2)CC3)cc1F
InChIInChI=1S/C16H13F2N3OS/c17-12-2-1-10(7-13(12)18)16-11-8-21(5-3-14(11)22-20-16)9-15-19-4-6-23-15/h1-2,4,6-7H,3,5,8-9H2
InChIKeyVVNDEXYQZVUFEK-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.63
Rot. Bonds3

About 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 25366776) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID25366776
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1ccc(-c2noc3c2CN(Cc2nccs2)CC3)cc1F
InChIInChI=1S/C16H13F2N3OS/c17-12-2-1-10(7-13(12)18)16-11-8-21(5-3-14(11)22-20-16)9-15-19-4-6-23-15/h1-2,4,6-7H,3,5,8-9H2
InChIKeyVVNDEXYQZVUFEK-UHFFFAOYSA-N
XLogP3.63
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25459543
3-(2-Fluorophenyl)-5-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 26320559
3-(2-fluorophenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 31015966
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 75369420
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 75403324
3-(2-Fluorophenyl)-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25292951
3-(3,4-difluorophenyl)-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25371523
N-methyl-3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-5-isoxazolecarboxamide
CID 42326226
Sdccgsbi-0117501.P001
CID 42458038
N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 74245503
[3-[(4-Fluorophenyl)methyl]-1,2-oxazol-5-yl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 126463518
1-[4-[4-(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethanone
CID 3865592

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 25366776) is 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is Fc1ccc(-c2noc3c2CN(Cc2nccs2)CC3)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is VVNDEXYQZVUFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-12-2-1-10(7-13(12)18)16-11-8-21(5-3-14(11)22-20-16)9-15-19-4-6-23-15/h1-2,4,6-7H,3,5,8-9H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 333.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 25366776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).