methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate

C20H21N5O3S — CID 8805947

IUPACmethyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-8-14(2)10-17(9-13)25-20(22-23-24-25)29-12-18(26)21-11-15-4-6-16(7-5-15)19(27)28-3/h4-10H,11-12H2,1-3H3,(H,21,26)
InChIKeyHGOLJTKGRINFSP-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate

methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate (PubChem CID 8805947) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
PubChem CID8805947
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C20H21N5O3S/c1-13-8-14(2)10-17(9-13)25-20(22-23-24-25)29-12-18(26)21-11-15-4-6-16(7-5-15)19(27)28-3/h4-10H,11-12H2,1-3H3,(H,21,26)
InChIKeyHGOLJTKGRINFSP-UHFFFAOYSA-N
XLogP2.47
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylbenzoate
CID 8827574
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 858459
methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
CID 27094020
N-[(4-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534457
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8828725
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
methyl 4-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175411
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30999700
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate (CID 8805947) is methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nnnn2-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate?
The InChIKey is HGOLJTKGRINFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-8-14(2)10-17(9-13)25-20(22-23-24-25)29-12-18(26)21-11-15-4-6-16(7-5-15)19(27)28-3/h4-10H,11-12H2,1-3H3,(H,21,26).
What are the key properties of methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate?
methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate has a molecular weight of 411.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate is sourced from PubChem (CID 8805947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).