2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C16H16F3N5OS — CID 154829258

IUPAC2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1cccc2sc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nc12
InChIInChI=1S/C16H16F3N5OS/c1-10-3-2-4-11-13(10)20-15(26-11)24-7-5-23(6-8-24)9-12-21-22-14(25-12)16(17,18)19/h2-4H,5-9H2,1H3
InChIKeyDPAGMSMARGMUAU-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.33
Rot. Bonds3

About 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 154829258) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID154829258
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCc1cccc2sc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nc12
InChIInChI=1S/C16H16F3N5OS/c1-10-3-2-4-11-13(10)20-15(26-11)24-7-5-23(6-8-24)9-12-21-22-14(25-12)16(17,18)19/h2-4H,5-9H2,1H3
InChIKeyDPAGMSMARGMUAU-UHFFFAOYSA-N
XLogP3.33
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 154829258) is 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is Cc1cccc2sc(N3CCN(Cc4nnc(C(F)(F)F)o4)CC3)nc12.
What is the InChIKey of 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is DPAGMSMARGMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-10-3-2-4-11-13(10)20-15(26-11)24-7-5-23(6-8-24)9-12-21-22-14(25-12)16(17,18)19/h2-4H,5-9H2,1H3.
What are the key properties of 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 383.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 154829258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).