N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide

C21H25N5O3S — CID 35951851

IUPACN-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(-c3cccs3)oc2=O)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-5-3-6-16(2)19(15)22-18(27)13-24-8-10-25(11-9-24)14-26-21(28)29-20(23-26)17-7-4-12-30-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,22,27)
InChIKeyLLVADNHPAKVITR-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.40
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 35951851) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide
PubChem CID35951851
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(-c3cccs3)oc2=O)CC1
InChIInChI=1S/C21H25N5O3S/c1-15-5-3-6-16(2)19(15)22-18(27)13-24-8-10-25(11-9-24)14-26-21(28)29-20(23-26)17-7-4-12-30-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,22,27)
InChIKeyLLVADNHPAKVITR-UHFFFAOYSA-N
XLogP2.40
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27144414
3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35945329
3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 17417779
3-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55464559
N-[(3-fluoro-4-methylphenyl)methyl]-1-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
CID 55860572
2-(2-methylphenyl)-N-[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)ethyl]acetamide
CID 16672334
N-methyl-3-[[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]amino]benzamide
CID 38136167
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 34773509
N-(2-methylpropyl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 36764449
N-(oxan-4-yl)-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 60556897
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78807578
methyl 4,5-dimethyl-2-[[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 27144348

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide (CID 35951851) is N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(Cn2nc(-c3cccs3)oc2=O)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is LLVADNHPAKVITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-15-5-3-6-16(2)19(15)22-18(27)13-24-8-10-25(11-9-24)14-26-21(28)29-20(23-26)17-7-4-12-30-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,22,27).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 35951851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).