2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole

C13H20N4S — CID 133453685

IUPAC2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESC#CCCN1CCN(c2nnc(CCC)s2)CC1
InChIInChI=1S/C13H20N4S/c1-3-5-7-16-8-10-17(11-9-16)13-15-14-12(18-13)6-4-2/h1H,4-11H2,2H3
InChIKeyATOYPFOJGBTDCC-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.64
Rot. Bonds5

About 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole

2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole (PubChem CID 133453685) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole
PubChem CID133453685
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole
SMILESC#CCCN1CCN(c2nnc(CCC)s2)CC1
InChIInChI=1S/C13H20N4S/c1-3-5-7-16-8-10-17(11-9-16)13-15-14-12(18-13)6-4-2/h1H,4-11H2,2H3
InChIKeyATOYPFOJGBTDCC-UHFFFAOYSA-N
XLogP1.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(5-propyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]acetate
CID 75382019
2-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-5-propyl-1,3,4-thiadiazole
CID 131896517
2-(3-methyl-4-propan-2-ylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole
CID 131944448
2-(5-azaspiro[2.5]octan-5-yl)-5-propyl-1,3,4-thiadiazole
CID 133480844
3-[4-(5-propyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 133383459
9-(5-propyl-1,3,4-thiadiazol-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 71847475
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 97128489
2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 80666788
3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82473696
2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-5-propyl-1,3,4-thiadiazole
CID 133453144
2-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-propyl-1,3,4-thiadiazole
CID 133125347
2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanol
CID 65274711

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole (CID 133453685) is 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole is C#CCCN1CCN(c2nnc(CCC)s2)CC1.
What is the InChIKey of 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole?
The InChIKey is ATOYPFOJGBTDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-3-5-7-16-8-10-17(11-9-16)13-15-14-12(18-13)6-4-2/h1H,4-11H2,2H3.
What are the key properties of 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole?
2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole has a molecular weight of 264.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 133453685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).