N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C21H22FN3O3S2 — CID 16861944

IUPACN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12
InChIInChI=1S/C21H22FN3O3S2/c1-14-5-3-7-18-19(14)24(2)21(29-18)23-20(26)15-6-4-12-25(13-15)30(27,28)17-10-8-16(22)9-11-17/h3,5,7-11,15H,4,6,12-13H2,1-2H3/b23-21-
InChIKeyLYQIWTJQJHTLGR-LNVKXUELSA-N
MW447.56 g/mol
LogP3.22
Rot. Bonds3

About N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16861944) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16861944
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC NameN-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12
InChIInChI=1S/C21H22FN3O3S2/c1-14-5-3-7-18-19(14)24(2)21(29-18)23-20(26)15-6-4-12-25(13-15)30(27,28)17-10-8-16(22)9-11-17/h3,5,7-11,15H,4,6,12-13H2,1-2H3/b23-21-
InChIKeyLYQIWTJQJHTLGR-LNVKXUELSA-N
XLogP3.22
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861616
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
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
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16861944) is N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is Cc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12.
What is the InChIKey of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LYQIWTJQJHTLGR-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-14-5-3-7-18-19(14)24(2)21(29-18)23-20(26)15-6-4-12-25(13-15)30(27,28)17-10-8-16(22)9-11-17/h3,5,7-11,15H,4,6,12-13H2,1-2H3/b23-21-.
What are the key properties of N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16861944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).