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

C19H19N5O3S — CID 7617556

IUPAC(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCc1ccc(COC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C19H19N5O3S/c1-13-3-5-14(6-4-13)11-27-18(26)15-7-9-16(10-8-15)20-17(25)12-28-19-21-22-23-24(19)2/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyAFFLQGSQGOKWBW-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.61
Rot. Bonds7

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

(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7617556) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID7617556
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCc1ccc(COC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1
InChIInChI=1S/C19H19N5O3S/c1-13-3-5-14(6-4-13)11-27-18(26)15-7-9-16(10-8-15)20-17(25)12-28-19-21-22-23-24(19)2/h3-10H,11-12H2,1-2H3,(H,20,25)
InChIKeyAFFLQGSQGOKWBW-UHFFFAOYSA-N
XLogP2.61
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate 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

[(1S)-1-cyanoethyl] 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 7617558
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
N-[4-(diethylamino)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3615149
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
N-[2-(2,4-dimethylphenoxy)ethyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42023980
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036732
ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073966
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4974090
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 24660493

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 7617556) is (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is Cc1ccc(COC(=O)c2ccc(NC(=O)CSc3nnnn3C)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is AFFLQGSQGOKWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-13-3-5-14(6-4-13)11-27-18(26)15-7-9-16(10-8-15)20-17(25)12-28-19-21-22-23-24(19)2/h3-10H,11-12H2,1-2H3,(H,20,25).
What are the key properties of (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
(4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7617556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).