3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C13H21N3OS — CID 18920262

IUPAC3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIInChI=1S/C13H21N3OS/c1-4-5-8-17-13-12(14-18-15-13)11-7-6-10(2)16(3)9-11/h7,10H,4-6,8-9H2,1-3H3
InChIKeyYGJVFXOACAMRAX-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.82
Rot. Bonds5

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

3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 18920262) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID18920262
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1C1=CCC(C)N(C)C1
InChIInChI=1S/C13H21N3OS/c1-4-5-8-17-13-12(14-18-15-13)11-7-6-10(2)16(3)9-11/h7,10H,4-6,8-9H2,1-3H3
InChIKeyYGJVFXOACAMRAX-UHFFFAOYSA-N
XLogP2.82
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 18920262) is 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCCCOc1nsnc1C1=CCC(C)N(C)C1.
What is the InChIKey of 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is YGJVFXOACAMRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-4-5-8-17-13-12(14-18-15-13)11-7-6-10(2)16(3)9-11/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 18920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).