N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C21H18N4O5S — CID 17203358

IUPACN-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CC(c3nnc(NC(=O)c4ccc5c(c4)OCO5)s3)CC2=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-28-15-5-3-14(4-6-15)25-10-13(9-18(25)26)20-23-24-21(31-20)22-19(27)12-2-7-16-17(8-12)30-11-29-16/h2-8,13H,9-11H2,1H3,(H,22,24,27)
InChIKeyDEQLMKVBMORMFY-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.05
Rot. Bonds5

About N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17203358) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID17203358
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC NameN-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(N2CC(c3nnc(NC(=O)c4ccc5c(c4)OCO5)s3)CC2=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-28-15-5-3-14(4-6-15)25-10-13(9-18(25)26)20-23-24-21(31-20)22-19(27)12-2-7-16-17(8-12)30-11-29-16/h2-8,13H,9-11H2,1H3,(H,22,24,27)
InChIKeyDEQLMKVBMORMFY-UHFFFAOYSA-N
XLogP3.05
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
2-(2-methoxyphenyl)-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203251
3-methoxy-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17203151
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 17187495
[4-[[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 17203194
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
4,5-dimethoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17203323
[4-[[5-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl] acetate
CID 40966035
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
N-[5-[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 40966431

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 17203358) is N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(N2CC(c3nnc(NC(=O)c4ccc5c(c4)OCO5)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DEQLMKVBMORMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-28-15-5-3-14(4-6-15)25-10-13(9-18(25)26)20-23-24-21(31-20)22-19(27)12-2-7-16-17(8-12)30-11-29-16/h2-8,13H,9-11H2,1H3,(H,22,24,27).
What are the key properties of N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17203358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).