N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C23H26FN3O3S2 — CID 42523222

IUPACN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H26FN3O3S2/c1-4-27-20-14-15(2)13-16(3)21(20)31-23(27)25-22(28)17-9-11-26(12-10-17)32(29,30)19-7-5-18(24)6-8-19/h5-8,13-14,17H,4,9-12H2,1-3H3/b25-23-
InChIKeyFCBVJRFWZKJTTR-BZZOAKBMSA-N
MW475.61 g/mol
LogP4.01
Rot. Bonds4

About N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 42523222) has the molecular formula C23H26FN3O3S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID42523222
Molecular FormulaC23H26FN3O3S2
Molecular Weight475.61 g/mol
Exact Mass475.14
IUPAC NameN-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H26FN3O3S2/c1-4-27-20-14-15(2)13-16(3)21(20)31-23(27)25-22(28)17-9-11-26(12-10-17)32(29,30)19-7-5-18(24)6-8-19/h5-8,13-14,17H,4,9-12H2,1-3H3/b25-23-
InChIKeyFCBVJRFWZKJTTR-BZZOAKBMSA-N
XLogP4.01
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5,7-dimethyl-2-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523346
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523396
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5078156
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
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-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
1-(4-chlorophenyl)sulfonyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862428
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523224
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863140

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 42523222) is N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FCBVJRFWZKJTTR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26FN3O3S2/c1-4-27-20-14-15(2)13-16(3)21(20)31-23(27)25-22(28)17-9-11-26(12-10-17)32(29,30)19-7-5-18(24)6-8-19/h5-8,13-14,17H,4,9-12H2,1-3H3/b25-23-.
What are the key properties of N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42523222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).