N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C27H29N5O4S — CID 17204337

IUPACN-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(C4CC(=O)N(c5ccc(C)c(C)c5)C4)s3)CC2=O)cc1
InChIInChI=1S/C27H29N5O4S/c1-4-36-22-9-7-20(8-10-22)31-14-18(12-23(31)33)25(35)28-27-30-29-26(37-27)19-13-24(34)32(15-19)21-6-5-16(2)17(3)11-21/h5-11,18-19H,4,12-15H2,1-3H3,(H,28,30,35)
InChIKeyFGROZXFOKZWCBM-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.07
Rot. Bonds7

About N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17204337) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17204337
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)Nc3nnc(C4CC(=O)N(c5ccc(C)c(C)c5)C4)s3)CC2=O)cc1
InChIInChI=1S/C27H29N5O4S/c1-4-36-22-9-7-20(8-10-22)31-14-18(12-23(31)33)25(35)28-27-30-29-26(37-27)19-13-24(34)32(15-19)21-6-5-16(2)17(3)11-21/h5-11,18-19H,4,12-15H2,1-3H3,(H,28,30,35)
InChIKeyFGROZXFOKZWCBM-UHFFFAOYSA-N
XLogP4.07
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethoxyphenyl)-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204339
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
N-[5-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40966043
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7337440
1-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494518
1-(3,4-dimethylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17082427
(3S)-1-(3-chloro-4-methylphenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9352206
(3S)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7337465
N-[5-[1-(3,5-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17204228
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1330971
1-(4-ethoxyphenyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 6494531
(E)-N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17203780

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17204337) is N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)Nc3nnc(C4CC(=O)N(c5ccc(C)c(C)c5)C4)s3)CC2=O)cc1.
What is the InChIKey of N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FGROZXFOKZWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-4-36-22-9-7-20(8-10-22)31-14-18(12-23(31)33)25(35)28-27-30-29-26(37-27)19-13-24(34)32(15-19)21-6-5-16(2)17(3)11-21/h5-11,18-19H,4,12-15H2,1-3H3,(H,28,30,35).
What are the key properties of N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17204337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).