3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

C24H29N5O2S2 — CID 33348483

IUPAC3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccccc1Nc1nnc(SCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C24H29N5O2S2/c1-3-18-6-4-5-7-21(18)25-23-26-27-24(33-23)32-17-12-22(30)29-15-13-28(14-16-29)19-8-10-20(31-2)11-9-19/h4-11H,3,12-17H2,1-2H3,(H,25,26)
InChIKeyYPCXGWJRNBPYRZ-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.68
Rot. Bonds9

About 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one

3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 33348483) has the molecular formula C24H29N5O2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID33348483
Molecular FormulaC24H29N5O2S2
Molecular Weight483.66 g/mol
Exact Mass483.18
IUPAC Name3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCCc1ccccc1Nc1nnc(SCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1
InChIInChI=1S/C24H29N5O2S2/c1-3-18-6-4-5-7-21(18)25-23-26-27-24(33-23)32-17-12-22(30)29-15-13-28(14-16-29)19-8-10-20(31-2)11-9-19/h4-11H,3,12-17H2,1-2H3,(H,25,26)
InChIKeyYPCXGWJRNBPYRZ-UHFFFAOYSA-N
XLogP4.68
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 33274379
2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220469
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
N-(2-ethylphenyl)-5-(2-methylsulfanylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 9477918
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
2-(2-anilino-1,3-thiazol-4-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 27377709
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 35271464
1-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxamide
CID 9221380

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 33348483) is 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is CCc1ccccc1Nc1nnc(SCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)s1.
What is the InChIKey of 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YPCXGWJRNBPYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S2/c1-3-18-6-4-5-7-21(18)25-23-26-27-24(33-23)32-17-12-22(30)29-15-13-28(14-16-29)19-8-10-20(31-2)11-9-19/h4-11H,3,12-17H2,1-2H3,(H,25,26).
What are the key properties of 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 483.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 33348483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).