[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone

C21H18ClN3O3S — CID 27808316

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
SMILESO=C(c1sccc1-c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18ClN3O3S/c22-16-6-7-18(19(14-16)25(27)28)23-9-11-24(12-10-23)21(26)20-17(8-13-29-20)15-4-2-1-3-5-15/h1-8,13-14H,9-12H2
InChIKeyRSJCXTDORNLJIF-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.94
Rot. Bonds4

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone (PubChem CID 27808316) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
PubChem CID27808316
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
SMILESO=C(c1sccc1-c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18ClN3O3S/c22-16-6-7-18(19(14-16)25(27)28)23-9-11-24(12-10-23)21(26)20-17(8-13-29-20)15-4-2-1-3-5-15/h1-8,13-14H,9-12H2
InChIKeyRSJCXTDORNLJIF-UHFFFAOYSA-N
XLogP4.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 27808765
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
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
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
morpholin-4-yl-(3-phenylthiophen-2-yl)methanone
CID 18105345

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone (CID 27808316) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone is O=C(c1sccc1-c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone?
The InChIKey is RSJCXTDORNLJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-16-6-7-18(19(14-16)25(27)28)23-9-11-24(12-10-23)21(26)20-17(8-13-29-20)15-4-2-1-3-5-15/h1-8,13-14H,9-12H2.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone has a molecular weight of 427.91 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 27808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).