methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate

C22H26N4O6S — CID 169151256

IUPACmethyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate
SMILESC=C(NC(=O)c1csc(-c2ccc(NC(=O)C(C)(C)CCO)cc2)n1)C(=O)NCC(=O)OC
InChIInChI=1S/C22H26N4O6S/c1-13(18(29)23-11-17(28)32-4)24-19(30)16-12-33-20(26-16)14-5-7-15(8-6-14)25-21(31)22(2,3)9-10-27/h5-8,12,27H,1,9-11H2,2-4H3,(H,23,29)(H,24,30)(H,25,31)
InChIKeyKAXDNNOHTJPCAJ-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.69
Rot. Bonds10

About methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate

methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate (PubChem CID 169151256) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate
PubChem CID169151256
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Namemethyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate
SMILESC=C(NC(=O)c1csc(-c2ccc(NC(=O)C(C)(C)CCO)cc2)n1)C(=O)NCC(=O)OC
InChIInChI=1S/C22H26N4O6S/c1-13(18(29)23-11-17(28)32-4)24-19(30)16-12-33-20(26-16)14-5-7-15(8-6-14)25-21(31)22(2,3)9-10-27/h5-8,12,27H,1,9-11H2,2-4H3,(H,23,29)(H,24,30)(H,25,31)
InChIKeyKAXDNNOHTJPCAJ-UHFFFAOYSA-N
XLogP1.69
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151279
methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 75395541
methanol;methyl 2-[2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]acetate
CID 170969990
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
CID 169151402
N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46584667
tert-butyl N-[4-[4-[[(2S)-1-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 169151178
tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970305
N-ethyl-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42656610
N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46539769
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate?
The IUPAC name of methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate (CID 169151256) is methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate?
The canonical SMILES for methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate is C=C(NC(=O)c1csc(-c2ccc(NC(=O)C(C)(C)CCO)cc2)n1)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate?
The InChIKey is KAXDNNOHTJPCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-13(18(29)23-11-17(28)32-4)24-19(30)16-12-33-20(26-16)14-5-7-15(8-6-14)25-21(31)22(2,3)9-10-27/h5-8,12,27H,1,9-11H2,2-4H3,(H,23,29)(H,24,30)(H,25,31).
What are the key properties of methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate?
methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate has a molecular weight of 474.54 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[4-[(4-hydroxy-2,2-dimethylbutanoyl)amino]phenyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]acetate is sourced from PubChem (CID 169151256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).