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

C18H25N5O3S — CID 55441352

IUPACbutyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C18H25N5O3S/c1-5-6-11-26-16(25)13-7-9-14(10-8-13)19-15(24)12-27-17-20-21-22-23(17)18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,24)
InChIKeyUMZWMYVDYMRMJV-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.12
Rot. Bonds8

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

butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 55441352) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID55441352
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Namebutyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C(C)(C)C)cc1
InChIInChI=1S/C18H25N5O3S/c1-5-6-11-26-16(25)13-7-9-14(10-8-13)19-15(24)12-27-17-20-21-22-23(17)18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,24)
InChIKeyUMZWMYVDYMRMJV-UHFFFAOYSA-N
XLogP3.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.12
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-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 27045966
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 51258408
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
butyl 4-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 29322147
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 27045873

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 55441352) is butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2C(C)(C)C)cc1.
What is the InChIKey of butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is UMZWMYVDYMRMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-5-6-11-26-16(25)13-7-9-14(10-8-13)19-15(24)12-27-17-20-21-22-23(17)18(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,19,24).
What are the key properties of butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 391.50 g/mol, XLogP of 3.12, 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-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 55441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).