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

C25H27N3O3S2 — CID 145489114

IUPAC2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3SCC3CCCC3)cc2)n1
InChIInChI=1S/C25H27N3O3S2/c29-23(30)13-20-16-33-25(27-20)28-24(31)19-11-9-17(10-12-19)14-26-21-7-3-4-8-22(21)32-15-18-5-1-2-6-18/h3-4,7-12,16,18,26H,1-2,5-6,13-15H2,(H,29,30)(H,27,28,31)
InChIKeyVVOFREJPCDVFEW-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.92
Rot. Bonds10

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

2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489114) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489114
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3SCC3CCCC3)cc2)n1
InChIInChI=1S/C25H27N3O3S2/c29-23(30)13-20-16-33-25(27-20)28-24(31)19-11-9-17(10-12-19)14-26-21-7-3-4-8-22(21)32-15-18-5-1-2-6-18/h3-4,7-12,16,18,26H,1-2,5-6,13-15H2,(H,29,30)(H,27,28,31)
InChIKeyVVOFREJPCDVFEW-UHFFFAOYSA-N
XLogP5.92
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)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-(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-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488959
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-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489285
2-[2-[[4-[[2-(2-cyclopentylethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489224
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489114) is 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3SCC3CCCC3)cc2)n1.
What is the InChIKey of 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VVOFREJPCDVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c29-23(30)13-20-16-33-25(27-20)28-24(31)19-11-9-17(10-12-19)14-26-21-7-3-4-8-22(21)32-15-18-5-1-2-6-18/h3-4,7-12,16,18,26H,1-2,5-6,13-15H2,(H,29,30)(H,27,28,31).
What are the key properties of 2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 481.64 g/mol, XLogP of 5.92, 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-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).