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

C18H21N7OS3 — CID 46574933

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCCc2cccs2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N7OS3/c26-15(24-8-10-25(11-9-24)16-19-5-2-6-20-16)13-28-18-23-22-17(29-18)21-7-4-14-3-1-12-27-14/h1-3,5-6,12H,4,7-11,13H2,(H,21,22)
InChIKeyMGCDNGHKCOUIOK-UHFFFAOYSA-N
MW447.62 g/mol
LogP2.49
Rot. Bonds8

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

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 46574933) has the molecular formula C18H21N7OS3 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID46574933
Molecular FormulaC18H21N7OS3
Molecular Weight447.62 g/mol
Exact Mass447.10
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(NCCc2cccs2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21N7OS3/c26-15(24-8-10-25(11-9-24)16-19-5-2-6-20-16)13-28-18-23-22-17(29-18)21-7-4-14-3-1-12-27-14/h1-3,5-6,12H,4,7-11,13H2,(H,21,22)
InChIKeyMGCDNGHKCOUIOK-UHFFFAOYSA-N
XLogP2.49
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 16576669
1-(4-methylpiperidin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576646
N-phenyl-1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 24572513
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41299438
N-cyclohexyl-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51283622
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16576809
N-(3-cyanothiophen-2-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46664689
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38215863
3-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-ol
CID 47130725
1-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35364013
N-(2-phenylpropyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16576812
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 46574933) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(NCCc2cccs2)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is MGCDNGHKCOUIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS3/c26-15(24-8-10-25(11-9-24)16-19-5-2-6-20-16)13-28-18-23-22-17(29-18)21-7-4-14-3-1-12-27-14/h1-3,5-6,12H,4,7-11,13H2,(H,21,22).
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 447.62 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 46574933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).