1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H19ClN4OS2 — CID 17476648

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C16H19ClN4OS2/c1-12-18-19-16(24-12)23-11-15(22)21-7-5-20(6-8-21)10-13-3-2-4-14(17)9-13/h2-4,9H,5-8,10-11H2,1H3
InChIKeyBEAHHOHUUXPMDR-UHFFFAOYSA-N
MW382.94 g/mol
LogP2.94
Rot. Bonds5

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 17476648) has the molecular formula C16H19ClN4OS2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID17476648
Molecular FormulaC16H19ClN4OS2
Molecular Weight382.94 g/mol
Exact Mass382.07
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C16H19ClN4OS2/c1-12-18-19-16(24-12)23-11-15(22)21-7-5-20(6-8-21)10-13-3-2-4-14(17)9-13/h2-4,9H,5-8,10-11H2,1H3
InChIKeyBEAHHOHUUXPMDR-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 46560091
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124147
N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 171151142
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 17446651
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679685
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531525
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24679678
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18144174
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 118762638
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 17476648) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is BEAHHOHUUXPMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS2/c1-12-18-19-16(24-12)23-11-15(22)21-7-5-20(6-8-21)10-13-3-2-4-14(17)9-13/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 382.94 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 17476648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).