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

C21H25N5O2S2 — CID 653571

IUPACcyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C21H25N5O2S2/c1-26-18(12-22-20-23-17(13-29-20)15-8-4-2-5-9-15)24-25-21(26)30-14-19(27)28-16-10-6-3-7-11-16/h2,4-5,8-9,13,16H,3,6-7,10-12,14H2,1H3,(H,22,23)
InChIKeyIQOLQRXUHNRTIK-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.52
Rot. Bonds8

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

cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 653571) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID653571
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Namecyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C21H25N5O2S2/c1-26-18(12-22-20-23-17(13-29-20)15-8-4-2-5-9-15)24-25-21(26)30-14-19(27)28-16-10-6-3-7-11-16/h2,4-5,8-9,13,16H,3,6-7,10-12,14H2,1H3,(H,22,23)
InChIKeyIQOLQRXUHNRTIK-UHFFFAOYSA-N
XLogP4.52
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid isopropyl ester
CID 653477
2-{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-phenyl-ethanone
CID 647059
2-{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-p-tolyl-ethanone
CID 652091
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
N-Benzyl-2-{4-ethyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1440557
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2201624
{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 646841
{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 1440492
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1316367
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2958587
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3473296
2-[[4-benzyl-5-[1-[ethyl(methyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 88971179

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 653571) is cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IQOLQRXUHNRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-26-18(12-22-20-23-17(13-29-20)15-8-4-2-5-9-15)24-25-21(26)30-14-19(27)28-16-10-6-3-7-11-16/h2,4-5,8-9,13,16H,3,6-7,10-12,14H2,1H3,(H,22,23).
What are the key properties of cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 443.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 653571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).