3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C19H25N3OS — CID 18920264

IUPAC3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCC(Oc1nsnc1C1=CCCN(C)C1)c1cc(C)ccc1C
InChIInChI=1S/C19H25N3OS/c1-5-17(16-11-13(2)8-9-14(16)3)23-19-18(20-24-21-19)15-7-6-10-22(4)12-15/h7-9,11,17H,5-6,10,12H2,1-4H3
InChIKeyHXDFMFBDUKUFBA-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.40
Rot. Bonds5

About 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 18920264) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID18920264
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCC(Oc1nsnc1C1=CCCN(C)C1)c1cc(C)ccc1C
InChIInChI=1S/C19H25N3OS/c1-5-17(16-11-13(2)8-9-14(16)3)23-19-18(20-24-21-19)15-7-6-10-22(4)12-15/h7-9,11,17H,5-6,10,12H2,1-4H3
InChIKeyHXDFMFBDUKUFBA-UHFFFAOYSA-N
XLogP4.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 18920264) is 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCC(Oc1nsnc1C1=CCCN(C)C1)c1cc(C)ccc1C.
What is the InChIKey of 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is HXDFMFBDUKUFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-5-17(16-11-13(2)8-9-14(16)3)23-19-18(20-24-21-19)15-7-6-10-22(4)12-15/h7-9,11,17H,5-6,10,12H2,1-4H3.
What are the key properties of 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 343.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylphenyl)propoxy]-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18920264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).