4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C26H31N3O3S2 — CID 43978278

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C26H31N3O3S2/c1-5-13-29-23-12-7-20(6-2)15-24(23)33-26(29)27-25(30)21-8-10-22(11-9-21)34(31,32)28-16-18(3)14-19(4)17-28/h5,7-12,15,18-19H,1,6,13-14,16-17H2,2-4H3/b27-26-
InChIKeyYEFUIYPTMBTQSS-RQZHXJHFSA-N
MW497.69 g/mol
LogP4.86
Rot. Bonds6

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43978278) has the molecular formula C26H31N3O3S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43978278
Molecular FormulaC26H31N3O3S2
Molecular Weight497.69 g/mol
Exact Mass497.18
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C26H31N3O3S2/c1-5-13-29-23-12-7-20(6-2)15-24(23)33-26(29)27-25(30)21-8-10-22(11-9-21)34(31,32)28-16-18(3)14-19(4)17-28/h5,7-12,15,18-19H,1,6,13-14,16-17H2,2-4H3/b27-26-
InChIKeyYEFUIYPTMBTQSS-RQZHXJHFSA-N
XLogP4.86
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43978283
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045072
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 43979297
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43946897
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 27602042
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
methyl 2-[2-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147081
methyl 2-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 98147094
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41057091

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43978278) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(CC)ccc21.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YEFUIYPTMBTQSS-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O3S2/c1-5-13-29-23-12-7-20(6-2)15-24(23)33-26(29)27-25(30)21-8-10-22(11-9-21)34(31,32)28-16-18(3)14-19(4)17-28/h5,7-12,15,18-19H,1,6,13-14,16-17H2,2-4H3/b27-26-.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 497.69 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43978278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).