4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine

C12H23N5S — CID 65209201

IUPAC4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1nnc(N2CCCN(CCCCN)CC2)s1
InChIInChI=1S/C12H23N5S/c1-11-14-15-12(18-11)17-8-4-7-16(9-10-17)6-3-2-5-13/h2-10,13H2,1H3
InChIKeyJNPKPKKLJVQTEK-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.10
Rot. Bonds5

About 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine

4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 65209201) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID65209201
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCc1nnc(N2CCCN(CCCCN)CC2)s1
InChIInChI=1S/C12H23N5S/c1-11-14-15-12(18-11)17-8-4-7-16(9-10-17)6-3-2-5-13/h2-10,13H2,1H3
InChIKeyJNPKPKKLJVQTEK-UHFFFAOYSA-N
XLogP1.10
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 65209201) is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine is Cc1nnc(N2CCCN(CCCCN)CC2)s1.
What is the InChIKey of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is JNPKPKKLJVQTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-11-14-15-12(18-11)17-8-4-7-16(9-10-17)6-3-2-5-13/h2-10,13H2,1H3.
What are the key properties of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 65209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).