1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C14H14ClN5O3S2 — CID 40749869

IUPAC1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14ClN5O3S2/c15-10-1-2-11(12(7-10)20(22)23)18-3-5-19(6-4-18)13(21)8-24-14-17-16-9-25-14/h1-2,7,9H,3-6,8H2
InChIKeySDWDQDDCBIHZMW-UHFFFAOYSA-N
MW399.89 g/mol
LogP2.54
Rot. Bonds5

About 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 40749869) has the molecular formula C14H14ClN5O3S2 and a molecular weight of 399.89 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID40749869
Molecular FormulaC14H14ClN5O3S2
Molecular Weight399.89 g/mol
Exact Mass399.02
IUPAC Name1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nncs1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14ClN5O3S2/c15-10-1-2-11(12(7-10)20(22)23)18-3-5-19(6-4-18)13(21)8-24-14-17-16-9-25-14/h1-2,7,9H,3-6,8H2
InChIKeySDWDQDDCBIHZMW-UHFFFAOYSA-N
XLogP2.54
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 26660427
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559303
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 46607587
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567642
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 11926117

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 40749869) is 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is O=C(CSc1nncs1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is SDWDQDDCBIHZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3S2/c15-10-1-2-11(12(7-10)20(22)23)18-3-5-19(6-4-18)13(21)8-24-14-17-16-9-25-14/h1-2,7,9H,3-6,8H2.
What are the key properties of 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 399.89 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 40749869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).