methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C22H22N4O5S — CID 95302125

IUPACmethyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H22N4O5S/c1-12-19(22(30)31-3)16(25-20(12)13(2)27)8-18(28)26-11-32-10-17(26)21(29)24-15-6-4-14(9-23)5-7-15/h4-7,17,25H,8,10-11H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyNCJFVXSENXAPIN-KRWDZBQOSA-N
MW454.51 g/mol
LogP2.27
Rot. Bonds6

About methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 95302125) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID95302125
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Namemethyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H22N4O5S/c1-12-19(22(30)31-3)16(25-20(12)13(2)27)8-18(28)26-11-32-10-17(26)21(29)24-15-6-4-14(9-23)5-7-15/h4-7,17,25H,8,10-11H2,1-3H3,(H,24,29)/t17-/m0/s1
InChIKeyNCJFVXSENXAPIN-KRWDZBQOSA-N
XLogP2.27
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-acetyl-2-[2-[(4S)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 95302124
(4S)-N-(4-cyanophenyl)-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxamide
CID 95308769
(4S)-N-(4-cyanophenyl)-3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95156736
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
(4S)-N-(4-cyanophenyl)-3-(cyclobutanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95158933
(4R)-N-(4-cyanophenyl)-3-[2-[(2S)-oxolan-2-yl]acetyl]-1,3-thiazolidine-4-carboxamide
CID 95327247
N-(4-cyanophenyl)-3-(2-isoquinolin-5-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 166356156
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
(4R)-N-(4-cyanophenyl)-3-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 95154199
(4R)-N-(4-fluorophenyl)-3-[2-(2-methoxyethoxy)acetyl]-1,3-thiazolidine-4-carboxamide
CID 95233038
methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 56810236
3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
CID 56530411

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 95302125) is methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is NCJFVXSENXAPIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-12-19(22(30)31-3)16(25-20(12)13(2)27)8-18(28)26-11-32-10-17(26)21(29)24-15-6-4-14(9-23)5-7-15/h4-7,17,25H,8,10-11H2,1-3H3,(H,24,29)/t17-/m0/s1.
What are the key properties of methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 95302125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).