1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

C22H28N4O3S — CID 55518283

IUPAC1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-29-19-7-5-17(6-8-19)15-24-9-3-10-25(13-12-24)21(28)14-18-16-30-22(23-18)26-11-2-4-20(26)27/h5-8,16H,2-4,9-15H2,1H3
InChIKeyFSNBQZXWNCBRAB-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.56
Rot. Bonds6

About 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one

1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (PubChem CID 55518283) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
PubChem CID55518283
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1
InChIInChI=1S/C22H28N4O3S/c1-29-19-7-5-17(6-8-19)15-24-9-3-10-25(13-12-24)21(28)14-18-16-30-22(23-18)26-11-2-4-20(26)27/h5-8,16H,2-4,9-15H2,1H3
InChIKeyFSNBQZXWNCBRAB-UHFFFAOYSA-N
XLogP2.56
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134021655
N-[3-(4-methoxyphenyl)propyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 55921192
N-(3-methoxypropyl)-2-[4-[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 55429014
1-[4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 134029959
1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 39967713
1-[4-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 27757486
1-[4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 27048907
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 78873841
1-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 9162682
1-[4-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 51318545
4-[[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118847
1-(4-benzyl-1,4-diazepan-1-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]ethanone
CID 112803915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one (CID 55518283) is 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is COc1ccc(CN2CCCN(C(=O)Cc3csc(N4CCCC4=O)n3)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
The InChIKey is FSNBQZXWNCBRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-29-19-7-5-17(6-8-19)15-24-9-3-10-25(13-12-24)21(28)14-18-16-30-22(23-18)26-11-2-4-20(26)27/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one?
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one has a molecular weight of 428.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 55518283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).