cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C28H30FN5O2S2 — CID 3190572

IUPACcyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CCc1ccccc1)OC1CCCCC1
InChIInChI=1S/C28H30FN5O2S2/c29-21-11-13-22(14-12-21)30-27-31-23(18-37-27)17-25-32-33-28(34(25)16-15-20-7-3-1-4-8-20)38-19-26(35)36-24-9-5-2-6-10-24/h1,3-4,7-8,11-14,18,24H,2,5-6,9-10,15-17,19H2,(H,30,31)
InChIKeyPWNXQUNNOCGEJF-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.42
Rot. Bonds11

About cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3190572) has the molecular formula C28H30FN5O2S2 and a molecular weight of 551.71 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3190572
Molecular FormulaC28H30FN5O2S2
Molecular Weight551.71 g/mol
Exact Mass551.18
IUPAC Namecyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CCc1ccccc1)OC1CCCCC1
InChIInChI=1S/C28H30FN5O2S2/c29-21-11-13-22(14-12-21)30-27-31-23(18-37-27)17-25-32-33-28(34(25)16-15-20-7-3-1-4-8-20)38-19-26(35)36-24-9-5-2-6-10-24/h1,3-4,7-8,11-14,18,24H,2,5-6,9-10,15-17,19H2,(H,30,31)
InChIKeyPWNXQUNNOCGEJF-UHFFFAOYSA-N
XLogP6.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3190569
cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1463396
2-[[4-ethyl-5-[[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3231537
2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid
CID 1133217
benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1145734
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 28694878
N-(3-fluorophenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2376355
2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16508218
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 38462153
2-[[5-[[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1165874
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98097449

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3190572) is cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CCc1ccccc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PWNXQUNNOCGEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S2/c29-21-11-13-22(14-12-21)30-27-31-23(18-37-27)17-25-32-33-28(34(25)16-15-20-7-3-1-4-8-20)38-19-26(35)36-24-9-5-2-6-10-24/h1,3-4,7-8,11-14,18,24H,2,5-6,9-10,15-17,19H2,(H,30,31).
What are the key properties of cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 551.71 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3190572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).