3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

C25H26N4O5S — CID 29137772

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1
InChIInChI=1S/C25H26N4O5S/c1-33-19-5-6-21-20(16-19)26-25(35-21)28(10-9-27-11-13-34-14-12-27)24(32)17-3-2-4-18(15-17)29-22(30)7-8-23(29)31/h2-6,15-16H,7-14H2,1H3
InChIKeyCCKNFDDSIBDKKF-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.94
Rot. Bonds7

About 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29137772) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29137772
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1
InChIInChI=1S/C25H26N4O5S/c1-33-19-5-6-21-20(16-19)26-25(35-21)28(10-9-27-11-13-34-14-12-27)24(32)17-3-2-4-18(15-17)29-22(30)7-8-23(29)31/h2-6,15-16H,7-14H2,1H3
InChIKeyCCKNFDDSIBDKKF-UHFFFAOYSA-N
XLogP2.94
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137883
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16813090
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319384
3,5-dichloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43998029
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
4-chloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137744
4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933120
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide;hydrochloride
CID 44933142
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 16813093
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44929360

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29137772) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is CCKNFDDSIBDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-33-19-5-6-21-20(16-19)26-25(35-21)28(10-9-27-11-13-34-14-12-27)24(32)17-3-2-4-18(15-17)29-22(30)7-8-23(29)31/h2-6,15-16H,7-14H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 494.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29137772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).