2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate

C26H27FN3O3S- — CID 145489285

IUPAC2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NC(=O)c2ccc(CNc3ccc(F)cc3CC3CCCCC3)cc2)n1
InChIInChI=1S/C26H28FN3O3S/c27-21-10-11-23(20(13-21)12-17-4-2-1-3-5-17)28-15-18-6-8-19(9-7-18)25(33)30-26-29-22(16-34-26)14-24(31)32/h6-11,13,16-17,28H,1-5,12,14-15H2,(H,31,32)(H,29,30,33)/p-1
InChIKeyNKUDCICYELPEFY-UHFFFAOYSA-M
MW480.59 g/mol
LogP4.56
Rot. Bonds9

About 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate

2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 145489285) has the molecular formula C26H27FN3O3S- and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID145489285
Molecular FormulaC26H27FN3O3S-
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(NC(=O)c2ccc(CNc3ccc(F)cc3CC3CCCCC3)cc2)n1
InChIInChI=1S/C26H28FN3O3S/c27-21-10-11-23(20(13-21)12-17-4-2-1-3-5-17)28-15-18-6-8-19(9-7-18)25(33)30-26-29-22(16-34-26)14-24(31)32/h6-11,13,16-17,28H,1-5,12,14-15H2,(H,31,32)(H,29,30,33)/p-1
InChIKeyNKUDCICYELPEFY-UHFFFAOYSA-M
XLogP4.56
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[[4-[[2-(2-cyclopentylethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 145489224
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489114
4-[(4-fluoro-2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 145489087
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-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
N-[4-[2-(4-ethylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41228555
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485798
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
N-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 51191475

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate (CID 145489285) is 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate is O=C([O-])Cc1csc(NC(=O)c2ccc(CNc3ccc(F)cc3CC3CCCCC3)cc2)n1.
What is the InChIKey of 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NKUDCICYELPEFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28FN3O3S/c27-21-10-11-23(20(13-21)12-17-4-2-1-3-5-17)28-15-18-6-8-19(9-7-18)25(33)30-26-29-22(16-34-26)14-24(31)32/h6-11,13,16-17,28H,1-5,12,14-15H2,(H,31,32)(H,29,30,33)/p-1.
What are the key properties of 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate?
2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 480.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(cyclohexylmethyl)-4-fluoroanilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 145489285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).