3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine

C15H29N5S — CID 65270395

IUPAC3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCCc1nsc(N2CCCN(C(CC)CCN)CC2)n1
InChIInChI=1S/C15H29N5S/c1-3-6-14-17-15(21-18-14)20-10-5-9-19(11-12-20)13(4-2)7-8-16/h13H,3-12,16H2,1-2H3
InChIKeyKWVUUOVZTFNHDF-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.13
Rot. Bonds7

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

3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 65270395) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID65270395
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC Name3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCCc1nsc(N2CCCN(C(CC)CCN)CC2)n1
InChIInChI=1S/C15H29N5S/c1-3-6-14-17-15(21-18-14)20-10-5-9-19(11-12-20)13(4-2)7-8-16/h13H,3-12,16H2,1-2H3
InChIKeyKWVUUOVZTFNHDF-UHFFFAOYSA-N
XLogP2.13
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (CID 65270395) is 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is CCCc1nsc(N2CCCN(C(CC)CCN)CC2)n1.
What is the InChIKey of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is KWVUUOVZTFNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-3-6-14-17-15(21-18-14)20-10-5-9-19(11-12-20)13(4-2)7-8-16/h13H,3-12,16H2,1-2H3.
What are the key properties of 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 311.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 65270395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).