4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

C19H20N4O4S3 — CID 24656779

IUPAC4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S3/c1-14-2-3-17(10-18(14)23(24)25)30(26,27)22-7-5-21(6-8-22)11-16-13-29-19(20-16)15-4-9-28-12-15/h2-4,9-10,12-13H,5-8,11H2,1H3
InChIKeyWEOCNVSOMFWZPR-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.59
Rot. Bonds6

About 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 24656779) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID24656779
Molecular FormulaC19H20N4O4S3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC Name4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S3/c1-14-2-3-17(10-18(14)23(24)25)30(26,27)22-7-5-21(6-8-22)11-16-13-29-19(20-16)15-4-9-28-12-15/h2-4,9-10,12-13H,5-8,11H2,1H3
InChIKeyWEOCNVSOMFWZPR-UHFFFAOYSA-N
XLogP3.59
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.59
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

6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24656784
N-methyl-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
CID 24656783
4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
CID 24681499
2-thiophen-3-yl-4-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 31313736
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815
2-(4-chlorophenyl)-4-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 27182199
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 22197125
4-[4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804833
5-nitro-6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3]thiazole
CID 24606974
4-[[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31112463
4-[[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 31111224

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (CID 24656779) is 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is WEOCNVSOMFWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-14-2-3-17(10-18(14)23(24)25)30(26,27)22-7-5-21(6-8-22)11-16-13-29-19(20-16)15-4-9-28-12-15/h2-4,9-10,12-13H,5-8,11H2,1H3.
What are the key properties of 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 464.59 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 24656779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).