N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C25H27N3O4S2 — CID 16863140

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c(C)cc(C)cc21
InChIInChI=1S/C25H27N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-7-6-13-27(16-19)34(30,31)21-10-8-20(32-4)9-11-21/h1,8-11,14-15,19H,6-7,12-13,16H2,2-4H3/b26-25-
InChIKeyMWDMPQNOTRWWCC-QPLCGJKRSA-N
MW497.64 g/mol
LogP3.49
Rot. Bonds5

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863140) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863140
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c(C)cc(C)cc21
InChIInChI=1S/C25H27N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-7-6-13-27(16-19)34(30,31)21-10-8-20(32-4)9-11-21/h1,8-11,14-15,19H,6-7,12-13,16H2,2-4H3/b26-25-
InChIKeyMWDMPQNOTRWWCC-QPLCGJKRSA-N
XLogP3.49
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924401
1-(benzenesulfonyl)-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862427
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523396
1-(4-chlorophenyl)sulfonyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862428
1-(benzenesulfonyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862231
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863172
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
1-(benzenesulfonyl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862292
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16863140) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is C#CCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MWDMPQNOTRWWCC-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-7-6-13-27(16-19)34(30,31)21-10-8-20(32-4)9-11-21/h1,8-11,14-15,19H,6-7,12-13,16H2,2-4H3/b26-25-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).