methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

C17H21N5O3S — CID 1440811

IUPACmethyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)12-7-9-13(10-8-12)18-15(23)11-26-17-19-20-21-22(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,18,23)
InChIKeyWGOCKMBIYCJUQX-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1440811) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID1440811
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)12-7-9-13(10-8-12)18-15(23)11-26-17-19-20-21-22(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,18,23)
InChIKeyWGOCKMBIYCJUQX-UHFFFAOYSA-N
XLogP2.70
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-{[5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]amino}benzoate
CID 16755848
methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
methyl 4-({5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755955
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
Methyl 4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073050
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 660444
methyl 4-(5-(methylthio)-1H-tetrazol-1-yl)benzoate
CID 713731
propyl 4-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
CID 2248039
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
4-(5-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 935211
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
Methyl 4-(3-{[(methylamino)(phenylimino)methyl]sulfanyl}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 4216167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 1440811) is methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnnn2C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WGOCKMBIYCJUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-25-16(24)12-7-9-13(10-8-12)18-15(23)11-26-17-19-20-21-22(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H,18,23).
What are the key properties of methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1440811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).