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

C13H21N3OS — CID 18920330

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C13H21N3OS/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
InChIKeyJJWIFEIHNQNTLK-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.83
Rot. Bonds6

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

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole (PubChem CID 18920330) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole
PubChem CID18920330
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1C1=CCCN(C)C1
InChIInChI=1S/C13H21N3OS/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3
InChIKeyJJWIFEIHNQNTLK-UHFFFAOYSA-N
XLogP2.83
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.83
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-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole (CID 18920330) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole is CCCCCOc1nsnc1C1=CCCN(C)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole?
The InChIKey is JJWIFEIHNQNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11/h7H,3-6,8-10H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-pentoxy-1,2,5-thiadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.83, 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-pentoxy-1,2,5-thiadiazole is sourced from PubChem (CID 18920330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).