methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate

C23H23N5O5S2 — CID 11670748

IUPACmethyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2cn3cc(C)sc3n2)s1
InChIInChI=1S/C23H23N5O5S2/c1-13-11-28-12-15(25-23(28)34-13)10-24-20(30)17(9-14-3-5-16(29)6-4-14)26-22(32)27-19-8-7-18(35-19)21(31)33-2/h3-8,11-12,17,29H,9-10H2,1-2H3,(H,24,30)(H2,26,27,32)/t17-/m0/s1
InChIKeyVSQMZJHNRKHGRT-KRWDZBQOSA-N
MW513.60 g/mol
LogP3.31
Rot. Bonds8

About methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate

methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 11670748) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID11670748
Molecular FormulaC23H23N5O5S2
Molecular Weight513.60 g/mol
Exact Mass513.11
IUPAC Namemethyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2cn3cc(C)sc3n2)s1
InChIInChI=1S/C23H23N5O5S2/c1-13-11-28-12-15(25-23(28)34-13)10-24-20(30)17(9-14-3-5-16(29)6-4-14)26-22(32)27-19-8-7-18(35-19)21(31)33-2/h3-8,11-12,17,29H,9-10H2,1-2H3,(H,24,30)(H2,26,27,32)/t17-/m0/s1
InChIKeyVSQMZJHNRKHGRT-KRWDZBQOSA-N
XLogP3.31
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoylamino]propanamide
CID 11692665
ethyl 5-[[(2S)-1-[[(3S)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate
CID 69396190
methyl 4-[[[(2S)-2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoate
CID 171350451
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 25034180
propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
CID 71496983
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate (CID 11670748) is methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCc2cn3cc(C)sc3n2)s1.
What is the InChIKey of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is VSQMZJHNRKHGRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O5S2/c1-13-11-28-12-15(25-23(28)34-13)10-24-20(30)17(9-14-3-5-16(29)6-4-14)26-22(32)27-19-8-7-18(35-19)21(31)33-2/h3-8,11-12,17,29H,9-10H2,1-2H3,(H,24,30)(H2,26,27,32)/t17-/m0/s1.
What are the key properties of methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate?
methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]-1-oxopropan-2-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 11670748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).