N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C24H27N3O3S2 — CID 41016403

IUPACN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H27N3O3S2/c1-4-12-27-21-15-17(2)18(3)16-22(21)31-24(27)25-23(28)19-8-10-20(11-9-19)32(29,30)26-13-6-5-7-14-26/h4,8-11,15-16H,1,5-7,12-14H2,2-3H3/b25-24-
InChIKeyJXQIQSVOVZXGPP-IZHYLOQSSA-N
MW469.63 g/mol
LogP4.42
Rot. Bonds5

About N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 41016403) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID41016403
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C24H27N3O3S2/c1-4-12-27-21-15-17(2)18(3)16-22(21)31-24(27)25-23(28)19-8-10-20(11-9-19)32(29,30)26-13-6-5-7-14-26/h4,8-11,15-16H,1,5-7,12-14H2,2-3H3/b25-24-
InChIKeyJXQIQSVOVZXGPP-IZHYLOQSSA-N
XLogP4.42
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.42
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

4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048074
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
4-piperidin-1-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4574668
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43943834
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4151119
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41102179
ethyl 2-[5,6-dimethyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41102473
4-(3-methylpiperidin-1-yl)sulfonyl-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4673301

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 41016403) is N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JXQIQSVOVZXGPP-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-4-12-27-21-15-17(2)18(3)16-22(21)31-24(27)25-23(28)19-8-10-20(11-9-19)32(29,30)26-13-6-5-7-14-26/h4,8-11,15-16H,1,5-7,12-14H2,2-3H3/b25-24-.
What are the key properties of N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 4.42, 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-enyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41016403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).