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

C12H19N3OS — CID 15033741

IUPAC3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3
InChIKeyMHWUWCDFTFBXNV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.44
Rot. Bonds5

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

3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 15033741) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID15033741
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3
InChIKeyMHWUWCDFTFBXNV-UHFFFAOYSA-N
XLogP2.44
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.44
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-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 15033741) is 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CCCCOc1nsnc1C1=CCCN(C)C1.
What is the InChIKey of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is MHWUWCDFTFBXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3.
What are the key properties of 3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-butoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 253.37 g/mol, XLogP of 2.44, 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-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 15033741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).