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

C12H23N5S — CID 65270446

IUPAC3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(c2ncns2)CC1
InChIInChI=1S/C12H23N5S/c1-2-11(4-5-13)16-6-3-7-17(9-8-16)12-14-10-15-18-12/h10-11H,2-9,13H2,1H3
InChIKeyHPSNMVXSOPUGOE-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.18
Rot. Bonds5

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

3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 65270446) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID65270446
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(c2ncns2)CC1
InChIInChI=1S/C12H23N5S/c1-2-11(4-5-13)16-6-3-7-17(9-8-16)12-14-10-15-18-12/h10-11H,2-9,13H2,1H3
InChIKeyHPSNMVXSOPUGOE-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (CID 65270446) is 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(c2ncns2)CC1.
What is the InChIKey of 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is HPSNMVXSOPUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-2-11(4-5-13)16-6-3-7-17(9-8-16)12-14-10-15-18-12/h10-11H,2-9,13H2,1H3.
What are the key properties of 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 65270446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).