3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole

C18H23N3OS — CID 18920324

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole
SMILESCC(CCOc1nsnc1C1=CCCN(C)C1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c1-14(15-7-4-3-5-8-15)10-12-22-18-17(19-23-20-18)16-9-6-11-21(2)13-16/h3-5,7-9,14H,6,10-13H2,1-2H3
InChIKeyUKVJUROELMQVGS-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.83
Rot. Bonds6

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole (PubChem CID 18920324) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole
PubChem CID18920324
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole
SMILESCC(CCOc1nsnc1C1=CCCN(C)C1)c1ccccc1
InChIInChI=1S/C18H23N3OS/c1-14(15-7-4-3-5-8-15)10-12-22-18-17(19-23-20-18)16-9-6-11-21(2)13-16/h3-5,7-9,14H,6,10-13H2,1-2H3
InChIKeyUKVJUROELMQVGS-UHFFFAOYSA-N
XLogP3.83
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole (CID 18920324) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole is CC(CCOc1nsnc1C1=CCCN(C)C1)c1ccccc1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole?
The InChIKey is UKVJUROELMQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14(15-7-4-3-5-8-15)10-12-22-18-17(19-23-20-18)16-9-6-11-21(2)13-16/h3-5,7-9,14H,6,10-13H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole has a molecular weight of 329.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-(3-phenylbutoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 18920324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).