N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C21H22ClN3O3S2 — CID 16863067

IUPACN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cccc(Cl)c4n3C)C2)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-8-10-16(11-9-14)30(27,28)25-12-4-5-15(13-25)20(26)23-21-24(2)19-17(22)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3/b23-21-
InChIKeyARJUMNBXBZXAQQ-LNVKXUELSA-N
MW464.01 g/mol
LogP3.73
Rot. Bonds3

About N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863067) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863067
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cccc(Cl)c4n3C)C2)cc1
InChIInChI=1S/C21H22ClN3O3S2/c1-14-8-10-16(11-9-14)30(27,28)25-12-4-5-15(13-25)20(26)23-21-24(2)19-17(22)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3/b23-21-
InChIKeyARJUMNBXBZXAQQ-LNVKXUELSA-N
XLogP3.73
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861944
1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861616
N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861986
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924285
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863160
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863165

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 16863067) is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cccc(Cl)c4n3C)C2)cc1.
What is the InChIKey of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ARJUMNBXBZXAQQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-14-8-10-16(11-9-14)30(27,28)25-12-4-5-15(13-25)20(26)23-21-24(2)19-17(22)6-3-7-18(19)29-21/h3,6-11,15H,4-5,12-13H2,1-2H3/b23-21-.
What are the key properties of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).