methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate

C18H23N3O3S — CID 17396535

IUPACmethyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIInChI=1S/C18H23N3O3S/c1-13(22)20-15-9-7-14(8-10-15)16-12-25-18(21-16)19-11-5-3-4-6-17(23)24-2/h7-10,12H,3-6,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyIEWJRYGRCPWCEQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.91
Rot. Bonds9

About methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate

methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate (PubChem CID 17396535) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate
PubChem CID17396535
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(-c2ccc(NC(C)=O)cc2)cs1
InChIInChI=1S/C18H23N3O3S/c1-13(22)20-15-9-7-14(8-10-15)16-12-25-18(21-16)19-11-5-3-4-6-17(23)24-2/h7-10,12H,3-6,11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyIEWJRYGRCPWCEQ-UHFFFAOYSA-N
XLogP3.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119676243
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N-[4-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4820967
N-[4-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4540074
methyl 5-[2-[(6-methoxy-6-oxohexyl)amino]-1,3-thiazol-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9422514
methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate
CID 9422564
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 26893941
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 2715690
N-[4-[2-(2-methoxyethylamino)-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
CID 8962073
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[4-[2-(2,4-dimethoxyanilino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 1092446
2-(4-acetamidophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46667868

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate (CID 17396535) is methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate is COC(=O)CCCCCNc1nc(-c2ccc(NC(C)=O)cc2)cs1.
What is the InChIKey of methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate?
The InChIKey is IEWJRYGRCPWCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13(22)20-15-9-7-14(8-10-15)16-12-25-18(21-16)19-11-5-3-4-6-17(23)24-2/h7-10,12H,3-6,11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate?
methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate has a molecular weight of 361.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate is sourced from PubChem (CID 17396535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).