1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C24H21N5O5S — CID 108731584

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)sc2c1
InChIInChI=1S/C24H21N5O5S/c1-13-7-21(29(27-13)24-25-17-5-4-16(32-2)10-20(17)35-24)26-23(31)14-8-22(30)28(11-14)15-3-6-18-19(9-15)34-12-33-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,26,31)
InChIKeyCTRJGMBEBWTWOP-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.52
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108731584) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108731584
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc2nc(-n3nc(C)cc3NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)sc2c1
InChIInChI=1S/C24H21N5O5S/c1-13-7-21(29(27-13)24-25-17-5-4-16(32-2)10-20(17)35-24)26-23(31)14-8-22(30)28(11-14)15-3-6-18-19(9-15)34-12-33-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,26,31)
InChIKeyCTRJGMBEBWTWOP-UHFFFAOYSA-N
XLogP3.52
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 41081126
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
CID 108731523
1-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310626
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383821
6-methoxy-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 156584796
4-(dimethylamino)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 27378409
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 108731584) is 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)C3CC(=O)N(c4ccc5c(c4)OCO5)C3)sc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CTRJGMBEBWTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-13-7-21(29(27-13)24-25-17-5-4-16(32-2)10-20(17)35-24)26-23(31)14-8-22(30)28(11-14)15-3-6-18-19(9-15)34-12-33-18/h3-7,9-10,14H,8,11-12H2,1-2H3,(H,26,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).