cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate

C24H26N4O3S — CID 154878249

IUPACcis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cn1cc(-c2cccc(SC)c2)nn1
InChIInChI=1S/C24H26N4O3S/c1-31-24(30)20-11-6-12-21(20)25-23(29)19-10-4-3-7-17(19)14-28-15-22(26-27-28)16-8-5-9-18(13-16)32-2/h3-5,7-10,13,15,20-21H,6,11-12,14H2,1-2H3,(H,25,29)/t20-,21+/m0/s1
InChIKeyNWHWQGAEKLYZIK-LEWJYISDSA-N
MW450.56 g/mol
LogP3.79
Rot. Bonds7

About cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate

cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate (PubChem CID 154878249) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate
PubChem CID154878249
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Namecis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cn1cc(-c2cccc(SC)c2)nn1
InChIInChI=1S/C24H26N4O3S/c1-31-24(30)20-11-6-12-21(20)25-23(29)19-10-4-3-7-17(19)14-28-15-22(26-27-28)16-8-5-9-18(13-16)32-2/h3-5,7-10,13,15,20-21H,6,11-12,14H2,1-2H3,(H,25,29)/t20-,21+/m0/s1
InChIKeyNWHWQGAEKLYZIK-LEWJYISDSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

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CID 174984307
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 97029827
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CID 166365579
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699
N-propan-2-yl-2-[[4-[6-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]methyl]benzamide
CID 167878540
1-benzyl-N-(2-tert-butylcyclohexyl)triazole-4-carboxamide
CID 43060445
N-(2-methylpiperidin-3-yl)-2-(1,2,4-triazol-1-ylmethyl)benzamide;hydrochloride
CID 120577532
N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 159363052
N-[(1S,2R)-2-hydroxycyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 171674975
2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate (CID 154878249) is cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cn1cc(-c2cccc(SC)c2)nn1.
What is the InChIKey of cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is NWHWQGAEKLYZIK-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-31-24(30)20-11-6-12-21(20)25-23(29)19-10-4-3-7-17(19)14-28-15-22(26-27-28)16-8-5-9-18(13-16)32-2/h3-5,7-10,13,15,20-21H,6,11-12,14H2,1-2H3,(H,25,29)/t20-,21+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate?
cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 154878249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).