N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

C26H22N4O3S — CID 41056265

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C26H22N4O3S/c1-16-13-17(2)24-21(14-16)34-26(28-24)29(15-19-5-3-4-12-27-19)25(33)18-6-8-20(9-7-18)30-22(31)10-11-23(30)32/h3-9,12-14H,10-11,15H2,1-2H3
InChIKeyADZWIYOWVDTELR-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.81
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056265) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41056265
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C26H22N4O3S/c1-16-13-17(2)24-21(14-16)34-26(28-24)29(15-19-5-3-4-12-27-19)25(33)18-6-8-20(9-7-18)30-22(31)10-11-23(30)32/h3-9,12-14H,10-11,15H2,1-2H3
InChIKeyADZWIYOWVDTELR-UHFFFAOYSA-N
XLogP4.81
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127161
4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055624
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831124
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127082
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41004770
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056254

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056265) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ADZWIYOWVDTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-16-13-17(2)24-21(14-16)34-26(28-24)29(15-19-5-3-4-12-27-19)25(33)18-6-8-20(9-7-18)30-22(31)10-11-23(30)32/h3-9,12-14H,10-11,15H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 470.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).