N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C26H23N3O4S — CID 15998666

IUPACN-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-32-18-11-7-16(8-12-18)24-20(15-23(30)29(24)17-9-13-19(33-2)14-10-17)25(31)28-26-27-21-5-3-4-6-22(21)34-26/h3-14,20,24H,15H2,1-2H3,(H,27,28,31)
InChIKeyCCYAIKKXTOZWII-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.05
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 15998666) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID15998666
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-32-18-11-7-16(8-12-18)24-20(15-23(30)29(24)17-9-13-19(33-2)14-10-17)25(31)28-26-27-21-5-3-4-6-22(21)34-26/h3-14,20,24H,15H2,1-2H3,(H,27,28,31)
InChIKeyCCYAIKKXTOZWII-UHFFFAOYSA-N
XLogP5.05
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 94850280
(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186421
1-(1,3-benzothiazol-2-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 22583685
N-(2-methoxy-5-methylphenyl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 15991673
1,2-bis(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 16551077
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
(2S,3S)-1-(4-methoxyphenyl)-6-oxo-2-phenyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 9398753
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4252970
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 1088288
1,5-bis(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 22422436
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 75218835

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 15998666) is N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)CC(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CCYAIKKXTOZWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-32-18-11-7-16(8-12-18)24-20(15-23(30)29(24)17-9-13-19(33-2)14-10-17)25(31)28-26-27-21-5-3-4-6-22(21)34-26/h3-14,20,24H,15H2,1-2H3,(H,27,28,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 15998666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).