N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C26H27N3O3S2 — CID 4184631

IUPACN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H27N3O3S2/c1-3-29-23-13-10-19-6-4-5-7-22(19)24(23)33-26(29)27-25(30)20-8-11-21(12-9-20)34(31,32)28-16-14-18(2)15-17-28/h4-13,18H,3,14-17H2,1-2H3/b27-26-
InChIKeyMQPARHYXSJGDLM-RQZHXJHFSA-N
MW493.65 g/mol
LogP5.04
Rot. Bonds4

About N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4184631) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4184631
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC NameN-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C26H27N3O3S2/c1-3-29-23-13-10-19-6-4-5-7-22(19)24(23)33-26(29)27-25(30)20-8-11-21(12-9-20)34(31,32)28-16-14-18(2)15-17-28/h4-13,18H,3,14-17H2,1-2H3/b27-26-
InChIKeyMQPARHYXSJGDLM-RQZHXJHFSA-N
XLogP5.04
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 41202574
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 41057046
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42388170
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4119245
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523374
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4196411

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 4184631) is N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is MQPARHYXSJGDLM-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-3-29-23-13-10-19-6-4-5-7-22(19)24(23)33-26(29)27-25(30)20-8-11-21(12-9-20)34(31,32)28-16-14-18(2)15-17-28/h4-13,18H,3,14-17H2,1-2H3/b27-26-.
What are the key properties of N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 493.65 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4184631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).