2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

C18H21N5O2S — CID 108729590

IUPAC2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c2onc(CC(=O)N3CCN(c4nnc(C)s4)CC3)c2c1
InChIInChI=1S/C18H21N5O2S/c1-11-8-12(2)17-14(9-11)15(21-25-17)10-16(24)22-4-6-23(7-5-22)18-20-19-13(3)26-18/h8-9H,4-7,10H2,1-3H3
InChIKeySPVDVPVYPYNTQL-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.50
Rot. Bonds3

About 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 108729590) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID108729590
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c2onc(CC(=O)N3CCN(c4nnc(C)s4)CC3)c2c1
InChIInChI=1S/C18H21N5O2S/c1-11-8-12(2)17-14(9-11)15(21-25-17)10-16(24)22-4-6-23(7-5-22)18-20-19-13(3)26-18/h8-9H,4-7,10H2,1-3H3
InChIKeySPVDVPVYPYNTQL-UHFFFAOYSA-N
XLogP2.50
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 108730008
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108731273
2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729866
6-chloro-1'-[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735309
3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729598
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanone
CID 108732228
2-(1H-indol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 122142015
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)acetamide
CID 108806273
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
trans-(1S,2R)-2-[[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732395
4-(4-chloro-3,5-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753347
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-1,2-benzoxazol-3-yl)ethanone
CID 22519868

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (CID 108729590) is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is Cc1cc(C)c2onc(CC(=O)N3CCN(c4nnc(C)s4)CC3)c2c1.
What is the InChIKey of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is SPVDVPVYPYNTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11-8-12(2)17-14(9-11)15(21-25-17)10-16(24)22-4-6-23(7-5-22)18-20-19-13(3)26-18/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 371.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108729590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).