2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H21N5O2S2 — CID 2568437

IUPAC2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cs1
InChIInChI=1S/C19H21N5O2S2/c1-14-20-15(12-27-14)11-17-21-22-19(26-17)28-13-18(25)24-9-7-23(8-10-24)16-5-3-2-4-6-16/h2-6,12H,7-11,13H2,1H3
InChIKeyKPRNQXFDEKAHTE-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.87
Rot. Bonds6

About 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2568437) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2568437
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cs1
InChIInChI=1S/C19H21N5O2S2/c1-14-20-15(12-27-14)11-17-21-22-19(26-17)28-13-18(25)24-9-7-23(8-10-24)16-5-3-2-4-6-16/h2-6,12H,7-11,13H2,1H3
InChIKeyKPRNQXFDEKAHTE-UHFFFAOYSA-N
XLogP2.87
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2568437) is 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cs1.
What is the InChIKey of 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is KPRNQXFDEKAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-14-20-15(12-27-14)11-17-21-22-19(26-17)28-13-18(25)24-9-7-23(8-10-24)16-5-3-2-4-6-16/h2-6,12H,7-11,13H2,1H3.
What are the key properties of 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 415.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2568437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).