4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C22H24FN3O3S2 — CID 41057091

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(F)ccc4n3C)cc2)C1
InChIInChI=1S/C22H24FN3O3S2/c1-14-10-15(2)13-26(12-14)31(28,29)18-7-4-16(5-8-18)21(27)24-22-25(3)19-9-6-17(23)11-20(19)30-22/h4-9,11,14-15H,10,12-13H2,1-3H3/b24-22-/t14-,15-/m1/s1
InChIKeyBWOLRPDUPXKDDP-BSOLNJMGSA-N
MW461.58 g/mol
LogP3.79
Rot. Bonds3

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41057091) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41057091
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(F)ccc4n3C)cc2)C1
InChIInChI=1S/C22H24FN3O3S2/c1-14-10-15(2)13-26(12-14)31(28,29)18-7-4-16(5-8-18)21(27)24-22-25(3)19-9-6-17(23)11-20(19)30-22/h4-9,11,14-15H,10,12-13H2,1-3H3/b24-22-/t14-,15-/m1/s1
InChIKeyBWOLRPDUPXKDDP-BSOLNJMGSA-N
XLogP3.79
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27602042
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984880
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2152690
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41072838
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073072
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 41057046
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 41187871
methyl 2-[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5050074
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41057091) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(F)ccc4n3C)cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is BWOLRPDUPXKDDP-BSOLNJMGSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-14-10-15(2)13-26(12-14)31(28,29)18-7-4-16(5-8-18)21(27)24-22-25(3)19-9-6-17(23)11-20(19)30-22/h4-9,11,14-15H,10,12-13H2,1-3H3/b24-22-/t14-,15-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 461.58 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41057091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).