3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole

C16H23N5S — CID 133494815

IUPAC3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccnc(N2CCN(c3nc(C(C)(C)C)ns3)CC2)c1
InChIInChI=1S/C16H23N5S/c1-12-5-6-17-13(11-12)20-7-9-21(10-8-20)15-18-14(19-22-15)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyMUCPKLFTNBBWJL-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.87
Rot. Bonds2

About 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole

3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 133494815) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID133494815
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccnc(N2CCN(c3nc(C(C)(C)C)ns3)CC2)c1
InChIInChI=1S/C16H23N5S/c1-12-5-6-17-13(11-12)20-7-9-21(10-8-20)15-18-14(19-22-15)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyMUCPKLFTNBBWJL-UHFFFAOYSA-N
XLogP2.87
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylpropyl)-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133493081
5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
2-tert-butyl-4-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 133333986
2-[1-(4-methyl-2-pyridinyl)piperidin-4-yl]ethanamine;hydrochloride
CID 22064868
4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 133495092
3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133493672
1-(4-methyl-2-pyridinyl)-4-[2-[(4-methyl-2-pyridinyl)sulfanyl]ethyl]piperazine
CID 162408039
2-[1-(4-methyl-2-pyridinyl)azetidin-3-yl]propan-2-ol
CID 164586756
[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133494977
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrazol-3-amine
CID 107110369
5-[4-(6-tert-butyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-3-cyclopropyl-1,2,4-thiadiazole
CID 154582485
2-tert-butyl-4-(4-methylpiperazin-1-yl)pyrimidine
CID 140914815

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 133494815) is 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole is Cc1ccnc(N2CCN(c3nc(C(C)(C)C)ns3)CC2)c1.
What is the InChIKey of 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is MUCPKLFTNBBWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-12-5-6-17-13(11-12)20-7-9-21(10-8-20)15-18-14(19-22-15)16(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 317.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133494815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).