methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate

C18H19N5O4S — CID 46693971

IUPACmethyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C18H19N5O4S/c1-12(28-18-20-21-22-23(18)11-15-4-3-9-27-15)16(24)19-10-13-5-7-14(8-6-13)17(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,19,24)
InChIKeyRGVCSQCAHTUHJI-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.90
Rot. Bonds8

About methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate

methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate (PubChem CID 46693971) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate
PubChem CID46693971
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Namemethyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nnnn2Cc2ccco2)cc1
InChIInChI=1S/C18H19N5O4S/c1-12(28-18-20-21-22-23(18)11-15-4-3-9-27-15)16(24)19-10-13-5-7-14(8-6-13)17(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,19,24)
InChIKeyRGVCSQCAHTUHJI-UHFFFAOYSA-N
XLogP1.90
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate with MolForge

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
N-[(4-chlorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51244571
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
N-[(4-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46693965
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 18140848
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 24601583
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
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methyl 2-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 31032427
(2R)-N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2080305
(2R)-N-[(4-methylphenyl)methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 27139796
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4814229
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate (CID 46693971) is methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)Sc2nnnn2Cc2ccco2)cc1.
What is the InChIKey of methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate?
The InChIKey is RGVCSQCAHTUHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-12(28-18-20-21-22-23(18)11-15-4-3-9-27-15)16(24)19-10-13-5-7-14(8-6-13)17(25)26-2/h3-9,12H,10-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate?
methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate has a molecular weight of 401.45 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]methyl]benzoate is sourced from PubChem (CID 46693971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).