4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide

C22H22N4O3S — CID 112773146

IUPAC4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c1-14(27)24-12-2-3-15-4-6-16(7-5-15)19-13-30-22(25-19)26-21(29)18-10-8-17(9-11-18)20(23)28/h4-11,13H,2-3,12H2,1H3,(H2,23,28)(H,24,27)(H,25,26,29)
InChIKeyGOJHJTNUZHJEPU-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.23
Rot. Bonds8

About 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide

4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide (PubChem CID 112773146) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
PubChem CID112773146
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide
SMILESCC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c1-14(27)24-12-2-3-15-4-6-16(7-5-15)19-13-30-22(25-19)26-21(29)18-10-8-17(9-11-18)20(23)28/h4-11,13H,2-3,12H2,1H3,(H2,23,28)(H,24,27)(H,25,26,29)
InChIKeyGOJHJTNUZHJEPU-UHFFFAOYSA-N
XLogP3.23
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46820400
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 112773417
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 36531308
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
4-(acetamidomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 46820023
4-(acetamidomethyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
CID 46629026
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 42568023
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-amino-3-methoxybutanamide;hydrochloride
CID 120587262
N-[4-[4-(2-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 17410318
N-[4-[4-(2-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-5-acetylthiophene-2-carboxamide
CID 18127750

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide (CID 112773146) is 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3ccc(C(N)=O)cc3)n2)cc1.
What is the InChIKey of 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is GOJHJTNUZHJEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14(27)24-12-2-3-15-4-6-16(7-5-15)19-13-30-22(25-19)26-21(29)18-10-8-17(9-11-18)20(23)28/h4-11,13H,2-3,12H2,1H3,(H2,23,28)(H,24,27)(H,25,26,29).
What are the key properties of 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide?
4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 112773146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).