2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H28N4O4S2 — CID 77287317

IUPAC2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(N2CCN(CC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C22H28N4O4S2/c1-30-18-4-2-3-16(13-18)25-9-7-24(8-10-25)14-17-5-6-20(27)26(17)11-12-31-22-23-19(15-32-22)21(28)29/h2-4,13,15,17H,5-12,14H2,1H3,(H,28,29)
InChIKeyGCYBHAOUDKEIKT-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.76
Rot. Bonds9

About 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287317) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287317
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(N2CCN(CC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)CC2)c1
InChIInChI=1S/C22H28N4O4S2/c1-30-18-4-2-3-16(13-18)25-9-7-24(8-10-25)14-17-5-6-20(27)26(17)11-12-31-22-23-19(15-32-22)21(28)29/h2-4,13,15,17H,5-12,14H2,1H3,(H,28,29)
InChIKeyGCYBHAOUDKEIKT-UHFFFAOYSA-N
XLogP2.76
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(5R)-2-oxo-5-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412410
2-[2-[(2R)-2-[(3-methylpiperidin-1-yl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410872
2-[2-[2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287921
2-[2-[(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410574
2-[2-[2-[(3-ethynylphenoxy)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91102147
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287732
2-[2-[(2R)-2-[(3,5-dichlorophenyl)methoxymethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413880
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287317) is 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is COc1cccc(N2CCN(CC3CCC(=O)N3CCSc3nc(C(=O)O)cs3)CC2)c1.
What is the InChIKey of 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GCYBHAOUDKEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-30-18-4-2-3-16(13-18)25-9-7-24(8-10-25)14-17-5-6-20(27)26(17)11-12-31-22-23-19(15-32-22)21(28)29/h2-4,13,15,17H,5-12,14H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 476.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).