butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

C18H21N3O5S — CID 16883796

IUPACbutyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)OC)n2)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-4-9-26-16(23)12-5-7-13(8-6-12)19-15(22)10-14-11-27-17(20-14)21-18(24)25-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyZQLAMPGDSMFECW-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.46
Rot. Bonds8

About butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 16883796) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID16883796
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namebutyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)OC)n2)cc1
InChIInChI=1S/C18H21N3O5S/c1-3-4-9-26-16(23)12-5-7-13(8-6-12)19-15(22)10-14-11-27-17(20-14)21-18(24)25-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21,24)
InChIKeyZQLAMPGDSMFECW-UHFFFAOYSA-N
XLogP3.46
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(2-acetamido-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 41227458
butyl 4-[[2-[2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 16839746
ethyl 4-[[2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 41211886
ethyl 4-[[2-(2-anilino-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 30940427
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
2-(2-acetamido-1,3-thiazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 18568208
2-methylpropyl N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16884036
methyl 4-[[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 110450768
butyl 4-(decanoylamino)benzoate
CID 3404776
2-methylpropyl N-[4-(2-anilino-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16884027
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228555

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 16883796) is butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)OC)n2)cc1.
What is the InChIKey of butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is ZQLAMPGDSMFECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-4-9-26-16(23)12-5-7-13(8-6-12)19-15(22)10-14-11-27-17(20-14)21-18(24)25-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,22)(H,20,21,24).
What are the key properties of butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(methoxycarbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).