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

C15H19N5O3S — CID 2630185

IUPACbutyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C15H19N5O3S/c1-3-4-9-23-14(22)11-5-7-12(8-6-11)16-13(21)10-24-15-17-18-19-20(15)2/h5-8H,3-4,9-10H2,1-2H3,(H,16,21)
InChIKeySPSREWRSLVRMBQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.90
Rot. Bonds8

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

butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2630185) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID2630185
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Namebutyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C15H19N5O3S/c1-3-4-9-23-14(22)11-5-7-12(8-6-11)16-13(21)10-24-15-17-18-19-20(15)2/h5-8H,3-4,9-10H2,1-2H3,(H,16,21)
InChIKeySPSREWRSLVRMBQ-UHFFFAOYSA-N
XLogP1.90
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 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

methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
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
Ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
CID 24819796
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
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Benzoic acid, 4-[[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino]-, ethyl ester
CID 323649
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 2630185) is butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1.
What is the InChIKey of butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is SPSREWRSLVRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-3-4-9-23-14(22)11-5-7-12(8-6-11)16-13(21)10-24-15-17-18-19-20(15)2/h5-8H,3-4,9-10H2,1-2H3,(H,16,21).
What are the key properties of butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 349.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2630185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).