2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H29N3O3S — CID 145489152

IUPAC2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-3-4-5-8-19-9-6-7-10-22(19)26-16-18-11-13-20(14-12-18)24(31)28-25-27-21(17-32-25)15-23(29)30/h6-7,9-14,17,26H,2-5,8,15-16H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKLESCIILKXWVSI-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.76
Rot. Bonds12

About 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489152) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489152
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-3-4-5-8-19-9-6-7-10-22(19)26-16-18-11-13-20(14-12-18)24(31)28-25-27-21(17-32-25)15-23(29)30/h6-7,9-14,17,26H,2-5,8,15-16H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyKLESCIILKXWVSI-UHFFFAOYSA-N
XLogP5.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489152) is 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KLESCIILKXWVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-3-4-5-8-19-9-6-7-10-22(19)26-16-18-11-13-20(14-12-18)24(31)28-25-27-21(17-32-25)15-23(29)30/h6-7,9-14,17,26H,2-5,8,15-16H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 451.59 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-hexylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).