4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide

C24H29N3O4S2 — CID 41049583

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-22-20(31-4)7-6-8-21(22)32-24(27)25-23(28)18-9-11-19(12-10-18)33(29,30)26-14-16(2)13-17(3)15-26/h6-12,16-17H,5,13-15H2,1-4H3/b25-24-/t16-,17-/m1/s1
InChIKeyKNIZUTVRUQYVJU-NGKHFMBDSA-N
MW487.65 g/mol
LogP4.14
Rot. Bonds5

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

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41049583) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID41049583
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cccc(OC)c21
InChIInChI=1S/C24H29N3O4S2/c1-5-27-22-20(31-4)7-6-8-21(22)32-24(27)25-23(28)18-9-11-19(12-10-18)33(29,30)26-14-16(2)13-17(3)15-26/h6-12,16-17H,5,13-15H2,1-4H3/b25-24-/t16-,17-/m1/s1
InChIKeyKNIZUTVRUQYVJU-NGKHFMBDSA-N
XLogP4.14
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946236
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979297
ethyl 2-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 43941610
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27604137
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 18560808
methyl 2-[4-methoxy-2-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942174
methyl 2-[4-chloro-2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43939309
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40886017
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 3475777
N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3523430
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4649640

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide (CID 41049583) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cccc(OC)c21.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is KNIZUTVRUQYVJU-NGKHFMBDSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-5-27-22-20(31-4)7-6-8-21(22)32-24(27)25-23(28)18-9-11-19(12-10-18)33(29,30)26-14-16(2)13-17(3)15-26/h6-12,16-17H,5,13-15H2,1-4H3/b25-24-/t16-,17-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 487.65 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41049583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).