methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate

C18H23N3O4S — CID 14076224

IUPACmethyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C18H23N3O4S/c1-11(8-13-4-6-14(7-5-13)17(24)25-3)19-9-16(23)15-10-26-18(21-15)20-12(2)22/h4-7,10-11,16,19,23H,8-9H2,1-3H3,(H,20,21,22)
InChIKeySUKLDNSZCOQDMS-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.14
Rot. Bonds8

About methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate

methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate (PubChem CID 14076224) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate
PubChem CID14076224
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C18H23N3O4S/c1-11(8-13-4-6-14(7-5-13)17(24)25-3)19-9-16(23)15-10-26-18(21-15)20-12(2)22/h4-7,10-11,16,19,23H,8-9H2,1-3H3,(H,20,21,22)
InChIKeySUKLDNSZCOQDMS-UHFFFAOYSA-N
XLogP2.14
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate with MolForge

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Related Compounds

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methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
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methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
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methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
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methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
CID 44522721
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
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methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
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methyl 2-[4-[2-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974207
methyl 4-[2-[[2-(5-bromo-1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 20531267
methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
2-[1-[4-(2-hydroxyethoxy)phenyl]propan-2-ylamino]-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate (CID 14076224) is methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2csc(NC(C)=O)n2)cc1.
What is the InChIKey of methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate?
The InChIKey is SUKLDNSZCOQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11(8-13-4-6-14(7-5-13)17(24)25-3)19-9-16(23)15-10-26-18(21-15)20-12(2)22/h4-7,10-11,16,19,23H,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate?
methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate has a molecular weight of 377.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propyl]benzoate is sourced from PubChem (CID 14076224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).