N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C26H29N3O3S2 — CID 43980083

IUPACN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C26H29N3O3S2/c1-5-14-28-23-16-18(3)19(4)17-24(23)33-26(28)27-25(30)20-10-12-22(13-11-20)34(31,32)29-15-8-7-9-21(29)6-2/h1,10-13,16-17,21H,6-9,14-15H2,2-4H3/b27-26-
InChIKeyZWIRDBFXVYPTOL-RQZHXJHFSA-N
MW495.67 g/mol
LogP4.65
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43980083) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43980083
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C26H29N3O3S2/c1-5-14-28-23-16-18(3)19(4)17-24(23)33-26(28)27-25(30)20-10-12-22(13-11-20)34(31,32)29-15-8-7-9-21(29)6-2/h1,10-13,16-17,21H,6-9,14-15H2,2-4H3/b27-26-
InChIKeyZWIRDBFXVYPTOL-RQZHXJHFSA-N
XLogP4.65
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979842
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978322
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4102638
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
CID 41188454
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43946489
methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979405
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 5206397
ethyl 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3373925

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 43980083) is N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is ZWIRDBFXVYPTOL-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-5-14-28-23-16-18(3)19(4)17-24(23)33-26(28)27-25(30)20-10-12-22(13-11-20)34(31,32)29-15-8-7-9-21(29)6-2/h1,10-13,16-17,21H,6-9,14-15H2,2-4H3/b27-26-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 495.67 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43980083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).