[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone

C19H17ClN4O3S2 — CID 27808765

IUPAC[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O3S2/c1-12-17(29-18(21-12)16-3-2-10-28-16)19(25)23-8-6-22(7-9-23)14-5-4-13(20)11-15(14)24(26)27/h2-5,10-11H,6-9H2,1H3
InChIKeyXZZNMOFWBJRYOI-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.70
Rot. Bonds4

About [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 27808765) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID27808765
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O3S2/c1-12-17(29-18(21-12)16-3-2-10-28-16)19(25)23-8-6-22(7-9-23)14-5-4-13(20)11-15(14)24(26)27/h2-5,10-11H,6-9H2,1H3
InChIKeyXZZNMOFWBJRYOI-UHFFFAOYSA-N
XLogP4.70
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
CID 27808316
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
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 60599375
2,2-dimethyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021640
2-methyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 18159950
1-[4-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 27674640
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
CID 46532994
[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46649391
N-(5-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 18206899
(4-hydroxy-4-methylpiperidin-1-yl)-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 80703277
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone (CID 27808765) is [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is XZZNMOFWBJRYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-12-17(29-18(21-12)16-3-2-10-28-16)19(25)23-8-6-22(7-9-23)14-5-4-13(20)11-15(14)24(26)27/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone?
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 448.96 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 27808765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).