5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

C15H20N4S — CID 811234

IUPAC5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C15H20N4S/c1-12-3-5-13(6-4-12)11-14-17-15(20-18-14)19-9-2-7-16-8-10-19/h3-6,16H,2,7-11H2,1H3
InChIKeyJTBRHYWLTNWMCS-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.24
Rot. Bonds3

About 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 811234) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID811234
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1
InChIInChI=1S/C15H20N4S/c1-12-3-5-13(6-4-12)11-14-17-15(20-18-14)19-9-2-7-16-8-10-19/h3-6,16H,2,7-11H2,1H3
InChIKeyJTBRHYWLTNWMCS-UHFFFAOYSA-N
XLogP2.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 811234) is 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCCNCC3)n2)cc1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is JTBRHYWLTNWMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-12-3-5-13(6-4-12)11-14-17-15(20-18-14)19-9-2-7-16-8-10-19/h3-6,16H,2,7-11H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 288.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 811234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).