2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H23N7OS2 — CID 41299438

IUPAC2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1C
InChIInChI=1S/C20H23N7OS2/c1-14-4-5-16(12-15(14)2)23-19-24-25-20(30-19)29-13-17(28)26-8-10-27(11-9-26)18-21-6-3-7-22-18/h3-7,12H,8-11,13H2,1-2H3,(H,23,24)
InChIKeyBWIWPHQVNAVSHJ-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.13
Rot. Bonds6

About 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 41299438) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID41299438
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1C
InChIInChI=1S/C20H23N7OS2/c1-14-4-5-16(12-15(14)2)23-19-24-25-20(30-19)29-13-17(28)26-8-10-27(11-9-26)18-21-6-3-7-22-18/h3-7,12H,8-11,13H2,1-2H3,(H,23,24)
InChIKeyBWIWPHQVNAVSHJ-UHFFFAOYSA-N
XLogP3.13
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 4300119
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 46574933
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 50929302
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
N-[3-[[5-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55571057
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
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2693491
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 41299438) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(Nc2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)s2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BWIWPHQVNAVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS2/c1-14-4-5-16(12-15(14)2)23-19-24-25-20(30-19)29-13-17(28)26-8-10-27(11-9-26)18-21-6-3-7-22-18/h3-7,12H,8-11,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 441.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 41299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).