[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C25H27N3O6S2 — CID 98419551

IUPAC[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-32-18-8-4-16(5-9-18)21-15-36-25(27-21)28-22(29)14-34-24(31)20(12-13-35-3)26-23(30)17-6-10-19(33-2)11-7-17/h4-11,15,20H,12-14H2,1-3H3,(H,26,30)(H,27,28,29)/t20-/m0/s1
InChIKeyIGFGEKFSEHLXEA-FQEVSTJZSA-N
MW529.64 g/mol
LogP3.86
Rot. Bonds12

About [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 98419551) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID98419551
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-32-18-8-4-16(5-9-18)21-15-36-25(27-21)28-22(29)14-34-24(31)20(12-13-35-3)26-23(30)17-6-10-19(33-2)11-7-17/h4-11,15,20H,12-14H2,1-3H3,(H,26,30)(H,27,28,29)/t20-/m0/s1
InChIKeyIGFGEKFSEHLXEA-FQEVSTJZSA-N
XLogP3.86
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371137
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488704
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 4857714

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 98419551) is [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1.
What is the InChIKey of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is IGFGEKFSEHLXEA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-32-18-8-4-16(5-9-18)21-15-36-25(27-21)28-22(29)14-34-24(31)20(12-13-35-3)26-23(30)17-6-10-19(33-2)11-7-17/h4-11,15,20H,12-14H2,1-3H3,(H,26,30)(H,27,28,29)/t20-/m0/s1.
What are the key properties of [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 529.64 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 98419551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).