N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C22H25N3O6S3 — CID 16934498

IUPACN-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC1)n2C
InChIInChI=1S/C22H25N3O6S3/c1-24-19-9-4-16(31-2)14-20(19)32-22(24)23-21(26)15-10-12-25(13-11-15)34(29,30)18-7-5-17(6-8-18)33(3,27)28/h4-9,14-15H,10-13H2,1-3H3/b23-22-
InChIKeyYFTWOSXCYIFBLG-FCQUAONHSA-N
MW523.66 g/mol
LogP2.18
Rot. Bonds5

About N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16934498) has the molecular formula C22H25N3O6S3 and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16934498
Molecular FormulaC22H25N3O6S3
Molecular Weight523.66 g/mol
Exact Mass523.09
IUPAC NameN-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC1)n2C
InChIInChI=1S/C22H25N3O6S3/c1-24-19-9-4-16(31-2)14-20(19)32-22(24)23-21(26)15-10-12-25(13-11-15)34(29,30)18-7-5-17(6-8-18)33(3,27)28/h4-9,14-15H,10-13H2,1-3H3/b23-22-
InChIKeyYFTWOSXCYIFBLG-FCQUAONHSA-N
XLogP2.18
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 25302046
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863046
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523374
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 3494041
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523408
1-(4-cyanophenyl)sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 16604818
1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16934498) is N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc2c(c1)s/c(=N\C(=O)C1CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC1)n2C.
What is the InChIKey of N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is YFTWOSXCYIFBLG-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O6S3/c1-24-19-9-4-16(31-2)14-20(19)32-22(24)23-21(26)15-10-12-25(13-11-15)34(29,30)18-7-5-17(6-8-18)33(3,27)28/h4-9,14-15H,10-13H2,1-3H3/b23-22-.
What are the key properties of N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16934498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).