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

C17H21N5O3S — CID 2018646

IUPACmethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)13-9-5-6-10-14(13)18-15(23)11-26-17-19-20-21-22(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,23)
InChIKeyCJHKMXYUYCYVEF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.70
Rot. Bonds6

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

methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2018646) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID2018646
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)13-9-5-6-10-14(13)18-15(23)11-26-17-19-20-21-22(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,23)
InChIKeyCJHKMXYUYCYVEF-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

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Related Compounds

Ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 861929
methyl 2-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 901186
methyl 2-({[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2168969
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 877813
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
2-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 864609
methyl 2-({[(1-allyl-1H-tetrazol-5-yl)thio]acetyl}amino)benzoate
CID 973400
Methyl 2-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170099
methyl 2-{[({5-[3-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 1236189
2-[[2-[[1-(2,4-Dimethylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester
CID 1291441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 2018646) is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1.
What is the InChIKey of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is CJHKMXYUYCYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-25-16(24)13-9-5-6-10-14(13)18-15(23)11-26-17-19-20-21-22(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,23).
What are the key properties of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[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 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2018646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).