4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C26H29N3O3S2 — CID 43978322

IUPAC4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C26H29N3O3S2/c1-4-16-28-23-15-10-19(5-2)18-24(23)33-26(28)27-25(30)20-11-13-22(14-12-20)34(31,32)29-17-8-7-9-21(29)6-3/h1,10-15,18,21H,5-9,16-17H2,2-3H3/b27-26-
InChIKeyMARVHHSIIMMPBW-RQZHXJHFSA-N
MW495.67 g/mol
LogP4.59
Rot. Bonds6

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43978322) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43978322
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(CC)ccc21
InChIInChI=1S/C26H29N3O3S2/c1-4-16-28-23-15-10-19(5-2)18-24(23)33-26(28)27-25(30)20-11-13-22(14-12-20)34(31,32)29-17-8-7-9-21(29)6-3/h1,10-15,18,21H,5-9,16-17H2,2-3H3/b27-26-
InChIKeyMARVHHSIIMMPBW-RQZHXJHFSA-N
XLogP4.59
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.59
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-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-ethylpiperidin-1-yl]sulfonylbenzamide
CID 41188454
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43980083
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4102638
methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43946489
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5081007
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979842
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 5206397
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3309128
ethyl 2-[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 98147121
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979731
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 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43978322) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(CC)ccc21.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is MARVHHSIIMMPBW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-4-16-28-23-15-10-19(5-2)18-24(23)33-26(28)27-25(30)20-11-13-22(14-12-20)34(31,32)29-17-8-7-9-21(29)6-3/h1,10-15,18,21H,5-9,16-17H2,2-3H3/b27-26-.
What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 495.67 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43978322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).