N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H31N3O4S2 — CID 16863160

IUPACN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C25H31N3O4S2/c1-4-32-15-14-28-22-12-9-19(3)16-23(22)33-25(28)26-24(29)20-6-5-13-27(17-20)34(30,31)21-10-7-18(2)8-11-21/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b26-25-
InChIKeyMHEPDNIGTZPPEH-QPLCGJKRSA-N
MW501.67 g/mol
LogP3.88
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863160) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863160
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC NameN-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(C)ccc21
InChIInChI=1S/C25H31N3O4S2/c1-4-32-15-14-28-22-12-9-19(3)16-23(22)33-25(28)26-24(29)20-6-5-13-27(17-20)34(30,31)21-10-7-18(2)8-11-21/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b26-25-
InChIKeyMHEPDNIGTZPPEH-QPLCGJKRSA-N
XLogP3.88
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863367
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863150
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863063
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863152
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
methyl 3-(2-ethoxyethyl)-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazole-6-carboxylate
CID 16924220
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863160) is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CCOCCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MHEPDNIGTZPPEH-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-4-32-15-14-28-22-12-9-19(3)16-23(22)33-25(28)26-24(29)20-6-5-13-27(17-20)34(30,31)21-10-7-18(2)8-11-21/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b26-25-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 501.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).