[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate

C18H22N4O4S — CID 166873078

IUPAC[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc(N)s2)c1OC(=O)CCC
InChIInChI=1S/C18H22N4O4S/c1-3-6-14(23)21-12-9-5-8-11(16(12)26-15(24)7-4-2)17(25)22-18-20-10-13(19)27-18/h5,8-10H,3-4,6-7,19H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyINQIJVQCOGZXFQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.42
Rot. Bonds8

About [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate

[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate (PubChem CID 166873078) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate.

Molecular Properties

Compound Name[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate
PubChem CID166873078
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate
SMILESCCCC(=O)Nc1cccc(C(=O)Nc2ncc(N)s2)c1OC(=O)CCC
InChIInChI=1S/C18H22N4O4S/c1-3-6-14(23)21-12-9-5-8-11(16(12)26-15(24)7-4-2)17(25)22-18-20-10-13(19)27-18/h5,8-10H,3-4,6-7,19H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyINQIJVQCOGZXFQ-UHFFFAOYSA-N
XLogP3.42
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453
2-amino-N-(5-amino-1,3-thiazol-2-yl)benzamide
CID 166871884
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166
N-(5-amino-1,3-thiazol-2-yl)-2-ethoxy-6-(ethylamino)benzamide
CID 166871761
2-(butanoylamino)-N-phenylbenzamide
CID 676008
N-(5-bromo-1,3-thiazol-2-yl)butanamide
CID 22170788
[2-(ethoxycarbonylamino)-6-fluorophenyl] butanoate
CID 175075104
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylbenzamide
CID 61471793
ethyl 2-[(2-hydroxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 57394846
ethyl 2-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 54138651
2-[2-[3-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175453921

Frequently Asked Questions

What is the IUPAC name of [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate?
The IUPAC name of [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate (CID 166873078) is [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate.
What is the SMILES notation for [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate?
The canonical SMILES for [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate is CCCC(=O)Nc1cccc(C(=O)Nc2ncc(N)s2)c1OC(=O)CCC.
What is the InChIKey of [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate?
The InChIKey is INQIJVQCOGZXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-6-14(23)21-12-9-5-8-11(16(12)26-15(24)7-4-2)17(25)22-18-20-10-13(19)27-18/h5,8-10H,3-4,6-7,19H2,1-2H3,(H,21,23)(H,20,22,25).
What are the key properties of [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate?
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate has a molecular weight of 390.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]-6-(butanoylamino)phenyl] butanoate is sourced from PubChem (CID 166873078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).