1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H27N5O2S2 — CID 55846603

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCc1cccc(C)c1Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C21H27N5O2S2/c1-3-15-6-4-5-14(2)18(15)22-20-23-24-21(30-20)29-13-17(27)25-9-11-26(12-10-25)19(28)16-7-8-16/h4-6,16H,3,7-13H2,1-2H3,(H,22,23)
InChIKeyXEGLLIAFNOAYPU-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 55846603) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID55846603
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCc1cccc(C)c1Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1
InChIInChI=1S/C21H27N5O2S2/c1-3-15-6-4-5-14(2)18(15)22-20-23-24-21(30-20)29-13-17(27)25-9-11-26(12-10-25)19(28)16-7-8-16/h4-6,16H,3,7-13H2,1-2H3,(H,22,23)
InChIKeyXEGLLIAFNOAYPU-UHFFFAOYSA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55869100
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 41458662
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220484
2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 55443073
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 2406744
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
N-(2,6-diethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4798975
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9476620

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 55846603) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCc1cccc(C)c1Nc1nnc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)s1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is XEGLLIAFNOAYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-3-15-6-4-5-14(2)18(15)22-20-23-24-21(30-20)29-13-17(27)25-9-11-26(12-10-25)19(28)16-7-8-16/h4-6,16H,3,7-13H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 55846603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).