4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide

C22H22N4O5S2 — CID 55334199

IUPAC4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N4O5S2/c1-15-8-9-17(13-20(15)33(30,31)25-10-3-2-4-11-25)21(27)24-22-23-19(14-32-22)16-6-5-7-18(12-16)26(28)29/h5-9,12-14H,2-4,10-11H2,1H3,(H,23,24,27)
InChIKeyPXRNYFTVNZHRML-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.45
Rot. Bonds6

About 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide

4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 55334199) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID55334199
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N4O5S2/c1-15-8-9-17(13-20(15)33(30,31)25-10-3-2-4-11-25)21(27)24-22-23-19(14-32-22)16-6-5-7-18(12-16)26(28)29/h5-9,12-14H,2-4,10-11H2,1H3,(H,23,24,27)
InChIKeyPXRNYFTVNZHRML-UHFFFAOYSA-N
XLogP4.45
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 32622707
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 41363905
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
ethyl 2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333562
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4071488

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide (CID 55334199) is 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is PXRNYFTVNZHRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-15-8-9-17(13-20(15)33(30,31)25-10-3-2-4-11-25)21(27)24-22-23-19(14-32-22)16-6-5-7-18(12-16)26(28)29/h5-9,12-14H,2-4,10-11H2,1H3,(H,23,24,27).
What are the key properties of 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide?
4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 486.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).