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

C14H25N5S — CID 65270653

IUPAC4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C14H25N5S/c15-6-1-2-7-18-8-3-9-19(11-10-18)14-16-13(17-20-14)12-4-5-12/h12H,1-11,15H2
InChIKeyHWXJKALCKUYFAL-UHFFFAOYSA-N
MW295.46 g/mol
LogP1.67
Rot. Bonds6

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

4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine (PubChem CID 65270653) has the molecular formula C14H25N5S and a molecular weight of 295.46 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
PubChem CID65270653
Molecular FormulaC14H25N5S
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC Name4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine
SMILESNCCCCN1CCCN(c2nc(C3CC3)ns2)CC1
InChIInChI=1S/C14H25N5S/c15-6-1-2-7-18-8-3-9-19(11-10-18)14-16-13(17-20-14)12-4-5-12/h12H,1-11,15H2
InChIKeyHWXJKALCKUYFAL-UHFFFAOYSA-N
XLogP1.67
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 51.67
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-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine (CID 65270653) is 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine is NCCCCN1CCCN(c2nc(C3CC3)ns2)CC1.
What is the InChIKey of 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
The InChIKey is HWXJKALCKUYFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S/c15-6-1-2-7-18-8-3-9-19(11-10-18)14-16-13(17-20-14)12-4-5-12/h12H,1-11,15H2.
What are the key properties of 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine?
4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine has a molecular weight of 295.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]butan-1-amine is sourced from PubChem (CID 65270653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).