6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

C24H27ClFN5O4S — CID 171096639

IUPAC6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESC=C1NN=C(C(C(C)c2c(F)ccc(C)c2C)N2CN(CC3COC3)c3nc(Cl)ccc3S2(=O)=O)O1
InChIInChI=1S/C24H27ClFN5O4S/c1-13-5-6-18(26)21(14(13)2)15(3)22(24-29-28-16(4)35-24)31-12-30(9-17-10-34-11-17)23-19(36(31,32)33)7-8-20(25)27-23/h5-8,15,17,22,28H,4,9-12H2,1-3H3
InChIKeyINJYXUIUKZIRSF-UHFFFAOYSA-N
MW536.03 g/mol
LogP3.48
Rot. Bonds6

About 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (PubChem CID 171096639) has the molecular formula C24H27ClFN5O4S and a molecular weight of 536.03 g/mol. Its IUPAC name is 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.

Molecular Properties

Compound Name6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
PubChem CID171096639
Molecular FormulaC24H27ClFN5O4S
Molecular Weight536.03 g/mol
Exact Mass535.15
IUPAC Name6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESC=C1NN=C(C(C(C)c2c(F)ccc(C)c2C)N2CN(CC3COC3)c3nc(Cl)ccc3S2(=O)=O)O1
InChIInChI=1S/C24H27ClFN5O4S/c1-13-5-6-18(26)21(14(13)2)15(3)22(24-29-28-16(4)35-24)31-12-30(9-17-10-34-11-17)23-19(36(31,32)33)7-8-20(25)27-23/h5-8,15,17,22,28H,4,9-12H2,1-3H3
InChIKeyINJYXUIUKZIRSF-UHFFFAOYSA-N
XLogP3.48
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The IUPAC name of 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (CID 171096639) is 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.
What is the SMILES notation for 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The canonical SMILES for 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is C=C1NN=C(C(C(C)c2c(F)ccc(C)c2C)N2CN(CC3COC3)c3nc(Cl)ccc3S2(=O)=O)O1.
What is the InChIKey of 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The InChIKey is INJYXUIUKZIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O4S/c1-13-5-6-18(26)21(14(13)2)15(3)22(24-29-28-16(4)35-24)31-12-30(9-17-10-34-11-17)23-19(36(31,32)33)7-8-20(25)27-23/h5-8,15,17,22,28H,4,9-12H2,1-3H3.
What are the key properties of 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide has a molecular weight of 536.03 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methylidene-3H-1,3,4-oxadiazol-5-yl)propyl]-4-(oxetan-3-ylmethyl)-3H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is sourced from PubChem (CID 171096639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).