3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C19H22FN5O3S — CID 166399518

IUPAC3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1noc(C)c1C(C)Cc1nc(-c2cncc(F)c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22FN5O3S/c1-11(18-12(2)24-28-13(18)3)6-17-22-19(14-7-15(20)9-21-8-14)23-25(17)16-4-5-29(26,27)10-16/h7-9,11,16H,4-6,10H2,1-3H3
InChIKeyCZDXOJBMOWBEAR-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.79
Rot. Bonds5

About 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 166399518) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID166399518
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1noc(C)c1C(C)Cc1nc(-c2cncc(F)c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22FN5O3S/c1-11(18-12(2)24-28-13(18)3)6-17-22-19(14-7-15(20)9-21-8-14)23-25(17)16-4-5-29(26,27)10-16/h7-9,11,16H,4-6,10H2,1-3H3
InChIKeyCZDXOJBMOWBEAR-UHFFFAOYSA-N
XLogP2.79
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72890643
(3R)-3-[2-[(2R)-1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 122642129
3-[2-[1-(4-chlorophenyl)propan-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 122642123
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55571747
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 8995223
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489723
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 31489726
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134707428
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)pyrazol-5-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 42175158

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 166399518) is 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1noc(C)c1C(C)Cc1nc(-c2cncc(F)c2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is CZDXOJBMOWBEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-11(18-12(2)24-28-13(18)3)6-17-22-19(14-7-15(20)9-21-8-14)23-25(17)16-4-5-29(26,27)10-16/h7-9,11,16H,4-6,10H2,1-3H3.
What are the key properties of 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 419.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-fluoro-3-pyridinyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 166399518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).