[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

C21H28N4OS2 — CID 24817102

IUPAC[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1
InChIInChI=1S/C21H28N4OS2/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)17-7-5-9-25(14-17)20(26)18-15-28-21(22-18)27-2/h3-4,6,8,15,17H,5,7,9-14H2,1-2H3
InChIKeyXTESAQMQSUNKHI-UHFFFAOYSA-N
MW416.62 g/mol
LogP3.60
Rot. Bonds4

About [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (PubChem CID 24817102) has the molecular formula C21H28N4OS2 and a molecular weight of 416.62 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
PubChem CID24817102
Molecular FormulaC21H28N4OS2
Molecular Weight416.62 g/mol
Exact Mass416.17
IUPAC Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1
InChIInChI=1S/C21H28N4OS2/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)17-7-5-9-25(14-17)20(26)18-15-28-21(22-18)27-2/h3-4,6,8,15,17H,5,7,9-14H2,1-2H3
InChIKeyXTESAQMQSUNKHI-UHFFFAOYSA-N
XLogP3.60
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (CID 24817102) is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is CSc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1.
What is the InChIKey of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The InChIKey is XTESAQMQSUNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS2/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)17-7-5-9-25(14-17)20(26)18-15-28-21(22-18)27-2/h3-4,6,8,15,17H,5,7,9-14H2,1-2H3.
What are the key properties of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone has a molecular weight of 416.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).