N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C22H23N3O6S — CID 46578340

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CC(=O)N(c4cc(OC)c(OC)c(OC)c4)C3)sc2c1
InChIInChI=1S/C22H23N3O6S/c1-28-14-5-6-15-18(10-14)32-22(23-15)24-21(27)12-7-19(26)25(11-12)13-8-16(29-2)20(31-4)17(9-13)30-3/h5-6,8-10,12H,7,11H2,1-4H3,(H,23,24,27)
InChIKeyROGSHNVNIMIGMI-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.32
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 46578340) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID46578340
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc2nc(NC(=O)C3CC(=O)N(c4cc(OC)c(OC)c(OC)c4)C3)sc2c1
InChIInChI=1S/C22H23N3O6S/c1-28-14-5-6-15-18(10-14)32-22(23-15)24-21(27)12-7-19(26)25(11-12)13-8-16(29-2)20(31-4)17(9-13)30-3/h5-6,8-10,12H,7,11H2,1-4H3,(H,23,24,27)
InChIKeyROGSHNVNIMIGMI-UHFFFAOYSA-N
XLogP3.32
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578349
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
1-(4-methoxyphenyl)-5-oxo-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 6484633
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739197
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24600011
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
(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

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 46578340) is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1ccc2nc(NC(=O)C3CC(=O)N(c4cc(OC)c(OC)c(OC)c4)C3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ROGSHNVNIMIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-28-14-5-6-15-18(10-14)32-22(23-15)24-21(27)12-7-19(26)25(11-12)13-8-16(29-2)20(31-4)17(9-13)30-3/h5-6,8-10,12H,7,11H2,1-4H3,(H,23,24,27).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46578340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).