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

C26H29N3O4S — CID 145488959

IUPAC2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CCC3CCOCC3)cc2)n1
InChIInChI=1S/C26H29N3O4S/c30-24(31)15-22-17-34-26(28-22)29-25(32)21-9-6-19(7-10-21)16-27-23-4-2-1-3-20(23)8-5-18-11-13-33-14-12-18/h1-4,6-7,9-10,17-18,27H,5,8,11-16H2,(H,30,31)(H,28,29,32)
InChIKeyCUBKHNZTKZGYAP-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.99
Rot. Bonds10

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

2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145488959) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145488959
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CCC3CCOCC3)cc2)n1
InChIInChI=1S/C26H29N3O4S/c30-24(31)15-22-17-34-26(28-22)29-25(32)21-9-6-19(7-10-21)16-27-23-4-2-1-3-20(23)8-5-18-11-13-33-14-12-18/h1-4,6-7,9-10,17-18,27H,5,8,11-16H2,(H,30,31)(H,28,29,32)
InChIKeyCUBKHNZTKZGYAP-UHFFFAOYSA-N
XLogP4.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489114
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-[[4-[[2-(2-cyclopentylethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489224
2-[2-[[4-[[2-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489285
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145488959) is 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CCC3CCOCC3)cc2)n1.
What is the InChIKey of 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CUBKHNZTKZGYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-24(31)15-22-17-34-26(28-22)29-25(32)21-9-6-19(7-10-21)16-27-23-4-2-1-3-20(23)8-5-18-11-13-33-14-12-18/h1-4,6-7,9-10,17-18,27H,5,8,11-16H2,(H,30,31)(H,28,29,32).
What are the key properties of 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145488959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).