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

C14H27N5S — CID 65270706

IUPAC4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)c1nsc(N2CCCN(CCCCN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-12(2)13-16-14(20-17-13)19-9-5-8-18(10-11-19)7-4-3-6-15/h12H,3-11,15H2,1-2H3
InChIKeyDWNNWLMCZHYHJO-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.91
Rot. Bonds6

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

4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 65270706) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID65270706
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESCC(C)c1nsc(N2CCCN(CCCCN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-12(2)13-16-14(20-17-13)19-9-5-8-18(10-11-19)7-4-3-6-15/h12H,3-11,15H2,1-2H3
InChIKeyDWNNWLMCZHYHJO-UHFFFAOYSA-N
XLogP1.91
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.91
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-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 65270706) is 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine is CC(C)c1nsc(N2CCCN(CCCCN)CC2)n1.
What is the InChIKey of 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is DWNNWLMCZHYHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-12(2)13-16-14(20-17-13)19-9-5-8-18(10-11-19)7-4-3-6-15/h12H,3-11,15H2,1-2H3.
What are the key properties of 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 65270706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).