3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine

C23H38N6OS — CID 118976154

IUPAC3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine
SMILESC1CNCCN1.CCCCc1nsc(N2CCN(CCc3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C19H28N4OS.C4H10N2/c1-3-4-5-18-20-19(25-21-18)23-14-12-22(13-15-23)11-10-16-6-8-17(24-2)9-7-16;1-2-6-4-3-5-1/h6-9H,3-5,10-15H2,1-2H3;5-6H,1-4H2
InChIKeyMSGQANCIPXRTPU-UHFFFAOYSA-N
MW446.67 g/mol
LogP2.43
Rot. Bonds8

About 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine

3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine (PubChem CID 118976154) has the molecular formula C23H38N6OS and a molecular weight of 446.67 g/mol. Its IUPAC name is 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine.

Molecular Properties

Compound Name3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine
PubChem CID118976154
Molecular FormulaC23H38N6OS
Molecular Weight446.67 g/mol
Exact Mass446.28
IUPAC Name3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine
SMILESC1CNCCN1.CCCCc1nsc(N2CCN(CCc3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C19H28N4OS.C4H10N2/c1-3-4-5-18-20-19(25-21-18)23-14-12-22(13-15-23)11-10-16-6-8-17(24-2)9-7-16;1-2-6-4-3-5-1/h6-9H,3-5,10-15H2,1-2H3;5-6H,1-4H2
InChIKeyMSGQANCIPXRTPU-UHFFFAOYSA-N
XLogP2.43
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 71186510
1-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]piperazine
CID 82308956
5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole
CID 71186255
2-[4-(3-propyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanol
CID 65274711
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
4-methoxy-6-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 155800641
3-ethyl-5-[4-(2-methoxyethyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133328564
3-(methoxymethyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133352235
1-[2-(4-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine
CID 175628874
3-ethyl-5-piperazin-1-yl-1,2,4-thiadiazole
CID 53403990
N-butyl-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103863
5-(4-benzylpiperazin-1-yl)-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 133352051

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine?
The IUPAC name of 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine (CID 118976154) is 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine.
What is the SMILES notation for 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine?
The canonical SMILES for 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine is C1CNCCN1.CCCCc1nsc(N2CCN(CCc3ccc(OC)cc3)CC2)n1.
What is the InChIKey of 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine?
The InChIKey is MSGQANCIPXRTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.C4H10N2/c1-3-4-5-18-20-19(25-21-18)23-14-12-22(13-15-23)11-10-16-6-8-17(24-2)9-7-16;1-2-6-4-3-5-1/h6-9H,3-5,10-15H2,1-2H3;5-6H,1-4H2.
What are the key properties of 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine?
3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine has a molecular weight of 446.67 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole;piperazine is sourced from PubChem (CID 118976154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).