N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide

C27H26FN3O3S2 — CID 5061561

IUPACN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2)C1
InChIInChI=1S/C27H26FN3O3S2/c1-18-14-19(2)17-30(16-18)36(33,34)23-7-5-6-20(15-23)26(32)31(22-12-10-21(28)11-13-22)27-29-24-8-3-4-9-25(24)35-27/h3-13,15,18-19H,14,16-17H2,1-2H3
InChIKeyOLCKLCUBKAJHRQ-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.08
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide

N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide (PubChem CID 5061561) has the molecular formula C27H26FN3O3S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
PubChem CID5061561
Molecular FormulaC27H26FN3O3S2
Molecular Weight523.66 g/mol
Exact Mass523.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2)C1
InChIInChI=1S/C27H26FN3O3S2/c1-18-14-19(2)17-30(16-18)36(33,34)23-7-5-6-20(15-23)26(32)31(22-12-10-21(28)11-13-22)27-29-24-8-3-4-9-25(24)35-27/h3-13,15,18-19H,14,16-17H2,1-2H3
InChIKeyOLCKLCUBKAJHRQ-UHFFFAOYSA-N
XLogP6.08
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2555158
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949178
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
CID 134046605
N-(1H-benzimidazol-2-ylmethyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 112791112
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide
CID 42993227
3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2425187
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44943655
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 5168409
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-fluoroanilino)ethanone
CID 110824881
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methylbenzamide
CID 98621805

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide (CID 5061561) is N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide?
The InChIKey is OLCKLCUBKAJHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S2/c1-18-14-19(2)17-30(16-18)36(33,34)23-7-5-6-20(15-23)26(32)31(22-12-10-21(28)11-13-22)27-29-24-8-3-4-9-25(24)35-27/h3-13,15,18-19H,14,16-17H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide has a molecular weight of 523.66 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 5061561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).