1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

C22H22N4O5S3 — CID 16934370

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)cc1
InChIInChI=1S/C22H22N4O5S3/c1-32-18-6-8-19(9-7-18)34(30,31)25-12-10-16(11-13-25)21(27)24-22-23-20(14-33-22)15-2-4-17(5-3-15)26(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,24,27)
InChIKeyZGEGEXCQTPZVOK-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 16934370) has the molecular formula C22H22N4O5S3 and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID16934370
Molecular FormulaC22H22N4O5S3
Molecular Weight518.64 g/mol
Exact Mass518.08
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)cc1
InChIInChI=1S/C22H22N4O5S3/c1-32-18-6-8-19(9-7-18)34(30,31)25-12-10-16(11-13-25)21(27)24-22-23-20(14-33-22)15-2-4-17(5-3-15)26(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,24,27)
InChIKeyZGEGEXCQTPZVOK-UHFFFAOYSA-N
XLogP4.48
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934366
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828426
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831727
1-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16804460
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719450
1-(4-chlorophenyl)sulfonyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16827220
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16827221
N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828473

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 16934370) is 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is ZGEGEXCQTPZVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S3/c1-32-18-6-8-19(9-7-18)34(30,31)25-12-10-16(11-13-25)21(27)24-22-23-20(14-33-22)15-2-4-17(5-3-15)26(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,24,27).
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 16934370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).