2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid

C23H21ClN4O5S — CID 134823065

IUPAC2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H21ClN4O5S/c1-2-27-20(29)11-19(28(23(27)32)13-14-3-5-15(24)6-4-14)26-16-7-9-17(10-8-16)33-22-25-12-18(34-22)21(30)31/h3-10,12,19,26H,2,11,13H2,1H3,(H,30,31)
InChIKeyWQOXXFFELMNUKQ-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.90
Rot. Bonds8

About 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid

2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 134823065) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
PubChem CID134823065
Molecular FormulaC23H21ClN4O5S
Molecular Weight500.96 g/mol
Exact Mass500.09
IUPAC Name2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
SMILESCCN1C(=O)CC(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H21ClN4O5S/c1-2-27-20(29)11-19(28(23(27)32)13-14-3-5-15(24)6-4-14)26-16-7-9-17(10-8-16)33-22-25-12-18(34-22)21(30)31/h3-10,12,19,26H,2,11,13H2,1H3,(H,30,31)
InChIKeyWQOXXFFELMNUKQ-UHFFFAOYSA-N
XLogP4.90
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 134823165
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethoxycarbonyl-6-oxopyrimidin-2-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
CID 118683364
3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid
CID 134823167
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate
CID 121285497
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
CID 134823278
ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
CID 118683355
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
CID 122197896
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid
CID 122197888
1-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)-3-(3-hydroxypropyl)-1,3,5-triazinane-2,4-dione
CID 76821375
methyl 3-[3-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazinan-2-yl]amino]phenoxy]phenyl]propanoate
CID 77388203
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid (CID 134823065) is 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid is CCN1C(=O)CC(Nc2ccc(Oc3ncc(C(=O)O)s3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WQOXXFFELMNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c1-2-27-20(29)11-19(28(23(27)32)13-14-3-5-15(24)6-4-14)26-16-7-9-17(10-8-16)33-22-25-12-18(34-22)21(30)31/h3-10,12,19,26H,2,11,13H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid?
2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 134823065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).