[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C20H29N4O3S+ — CID 9419688

IUPAC[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)c(C)c1
InChIInChI=1S/C20H28N4O3S/c1-12(2)21-18(26)10-24(5)11-19-23-20(27)16(28-19)9-17(25)22-15-7-6-13(3)8-14(15)4/h6-8,12,16H,9-11H2,1-5H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1
InChIKeyCPSIEBKTYATBSX-MRXNPFEDSA-O
MW405.54 g/mol
LogP0.71
Rot. Bonds8

About [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9419688) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID9419688
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)c(C)c1
InChIInChI=1S/C20H28N4O3S/c1-12(2)21-18(26)10-24(5)11-19-23-20(27)16(28-19)9-17(25)22-15-7-6-13(3)8-14(15)4/h6-8,12,16H,9-11H2,1-5H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1
InChIKeyCPSIEBKTYATBSX-MRXNPFEDSA-O
XLogP0.71
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-5-[2-(2,4-difluoroanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419677
[(5R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419695
[(5S)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9419701
N-(2,4-dimethylphenyl)-2-[2-[2-(2-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 18774859
2-[(5S)-2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 9419673
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049449
N-(2,4-dimethylphenyl)-2-[(5S)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 51674362
2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 40879967
(5-chlorothiophen-2-yl)methyl-[2-(2,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9294261
N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]acetamide
CID 51859781
N-(2,4-dimethylphenyl)-2-[(2S)-3-oxothiomorpholin-2-yl]acetamide
CID 7263385
N-(4-methyl-2-nitrophenyl)-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 17438036

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9419688) is [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is Cc1ccc(NC(=O)C[C@H]2SC(C[NH+](C)CC(=O)NC(C)C)=NC2=O)c(C)c1.
What is the InChIKey of [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is CPSIEBKTYATBSX-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)21-18(26)10-24(5)11-19-23-20(27)16(28-19)9-17(25)22-15-7-6-13(3)8-14(15)4/h6-8,12,16H,9-11H2,1-5H3,(H,21,26)(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 405.54 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazol-2-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9419688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).