ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate

C20H24N4O4S — CID 7543705

IUPACethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)n1
InChIInChI=1S/C20H24N4O4S/c1-4-28-18(26)9-15-11-29-20(22-15)23-19(27)21-14-8-17(25)24(10-14)16-6-5-12(2)13(3)7-16/h5-7,11,14H,4,8-10H2,1-3H3,(H2,21,22,23,27)/t14-/m0/s1
InChIKeyLKZNXKLERSHERN-AWEZNQCLSA-N
MW416.50 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 7543705) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID7543705
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Nameethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)n1
InChIInChI=1S/C20H24N4O4S/c1-4-28-18(26)9-15-11-29-20(22-15)23-19(27)21-14-8-17(25)24(10-14)16-6-5-12(2)13(3)7-16/h5-7,11,14H,4,8-10H2,1-3H3,(H2,21,22,23,27)/t14-/m0/s1
InChIKeyLKZNXKLERSHERN-AWEZNQCLSA-N
XLogP2.79
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 16819747
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-methoxyphenyl)urea
CID 18564184
1-[(2S)-butan-2-yl]-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543103
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 7543680
1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(6-methyl-2-pyridinyl)urea
CID 43969641
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-propan-2-ylurea
CID 7543094
1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543097
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7543099
1-butyl-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969554
1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 7243408
1-(3,4-dichlorophenyl)-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543572
1-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-pentylurea
CID 7543385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate (CID 7543705) is ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)N[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)n1.
What is the InChIKey of ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LKZNXKLERSHERN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-28-18(26)9-15-11-29-20(22-15)23-19(27)21-14-8-17(25)24(10-14)16-6-5-12(2)13(3)7-16/h5-7,11,14H,4,8-10H2,1-3H3,(H2,21,22,23,27)/t14-/m0/s1.
What are the key properties of ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 416.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7543705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).