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

C24H18N4O3S — CID 41004770

IUPACN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C24H18N4O3S/c29-21-11-12-22(30)28(21)18-8-5-6-16(14-18)23(31)27(15-17-7-3-4-13-25-17)24-26-19-9-1-2-10-20(19)32-24/h1-10,13-14H,11-12,15H2
InChIKeyWQSHADTYMVPYMF-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.19
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41004770) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41004770
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C24H18N4O3S/c29-21-11-12-22(30)28(21)18-8-5-6-16(14-18)23(31)27(15-17-7-3-4-13-25-17)24-26-19-9-1-2-10-20(19)32-24/h1-10,13-14H,11-12,15H2
InChIKeyWQSHADTYMVPYMF-UHFFFAOYSA-N
XLogP4.19
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.19
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-(1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 18576650
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056457
N-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986955
4-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055624
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161
N-(1,3-benzothiazol-2-yl)-4-bromo-N-(pyridin-2-ylmethyl)benzamide
CID 41004756
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110227
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056265
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41056101
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 43985949
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30706513

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41004770) is N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide is O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WQSHADTYMVPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-21-11-12-22(30)28(21)18-8-5-6-16(14-18)23(31)27(15-17-7-3-4-13-25-17)24-26-19-9-1-2-10-20(19)32-24/h1-10,13-14H,11-12,15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 442.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41004770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).