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

C21H21N5O2S2 — CID 108729866

IUPAC2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc2onc(CC(=O)N3CCN(c4nnc(-c5cccs5)s4)CC3)c2cc1C
InChIInChI=1S/C21H21N5O2S2/c1-13-10-15-16(24-28-17(15)11-14(13)2)12-19(27)25-5-7-26(8-6-25)21-23-22-20(30-21)18-4-3-9-29-18/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyWRNILJYWEDKOSA-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.92
Rot. Bonds4

About 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

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 (PubChem CID 108729866) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID108729866
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name2-(5,6-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1cc2onc(CC(=O)N3CCN(c4nnc(-c5cccs5)s4)CC3)c2cc1C
InChIInChI=1S/C21H21N5O2S2/c1-13-10-15-16(24-28-17(15)11-14(13)2)12-19(27)25-5-7-26(8-6-25)21-23-22-20(30-21)18-4-3-9-29-18/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyWRNILJYWEDKOSA-UHFFFAOYSA-N
XLogP3.92
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)ethanone
CID 108729868
2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729896
4-(2-methylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]butan-1-one
CID 108753605
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
2-methyl-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108729798
3-[butyl(methyl)amino]-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729889
(2-methyl-3-nitrophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729908
(2-iodophenyl)-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753521
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 31858971
N-[4-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 108753551
methyl 1-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 108773415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2onc(CC(=O)N3CCN(c4nnc(-c5cccs5)s4)CC3)c2cc1C.
What is the InChIKey of 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?
The InChIKey is WRNILJYWEDKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-13-10-15-16(24-28-17(15)11-14(13)2)12-19(27)25-5-7-26(8-6-25)21-23-22-20(30-21)18-4-3-9-29-18/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 439.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).