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

C26H29N3O3S — CID 145489055

IUPAC2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CC3CCCCC3)cc2)n1
InChIInChI=1S/C26H29N3O3S/c30-24(31)15-22-17-33-26(28-22)29-25(32)20-12-10-19(11-13-20)16-27-23-9-5-4-8-21(23)14-18-6-2-1-3-7-18/h4-5,8-13,17-18,27H,1-3,6-7,14-16H2,(H,30,31)(H,28,29,32)
InChIKeyKWYMOPFPALSSTC-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.76
Rot. Bonds9

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

2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489055) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489055
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CC3CCCCC3)cc2)n1
InChIInChI=1S/C26H29N3O3S/c30-24(31)15-22-17-33-26(28-22)29-25(32)20-12-10-19(11-13-20)16-27-23-9-5-4-8-21(23)14-18-6-2-1-3-7-18/h4-5,8-13,17-18,27H,1-3,6-7,14-16H2,(H,30,31)(H,28,29,32)
InChIKeyKWYMOPFPALSSTC-UHFFFAOYSA-N
XLogP5.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489114
2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488959
2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489285
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[[2-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
2-[2-[[4-[[2-(2-cyclopentylethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489224
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
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-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489055) is 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3CC3CCCCC3)cc2)n1.
What is the InChIKey of 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KWYMOPFPALSSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c30-24(31)15-22-17-33-26(28-22)29-25(32)20-12-10-19(11-13-20)16-27-23-9-5-4-8-21(23)14-18-6-2-1-3-7-18/h4-5,8-13,17-18,27H,1-3,6-7,14-16H2,(H,30,31)(H,28,29,32).
What are the key properties of 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 463.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).