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

C17H21N5O3S — CID 27094020

IUPACmethyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)13-8-6-12(7-9-13)10-18-15(23)11-26-17-19-20-21-22(17)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,23)
InChIKeyUEHSQOMSAQQOEZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.98
Rot. Bonds7

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

methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate (PubChem CID 27094020) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
PubChem CID27094020
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C17H21N5O3S/c1-25-16(24)13-8-6-12(7-9-13)10-18-15(23)11-26-17-19-20-21-22(17)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,23)
InChIKeyUEHSQOMSAQQOEZ-UHFFFAOYSA-N
XLogP1.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 26388915
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 39639994
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51244829
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 39642004
methyl 4-[[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoate
CID 8805947
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38573156
methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
CID 56535103
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55751269
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-phenylmethoxyacetamide
CID 32581346
N-cyclopentyl-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 1383738
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate (CID 27094020) is methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2nnnn2C2CCCC2)cc1.
What is the InChIKey of methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate?
The InChIKey is UEHSQOMSAQQOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-25-16(24)13-8-6-12(7-9-13)10-18-15(23)11-26-17-19-20-21-22(17)14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,23).
What are the key properties of methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate?
methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate has a molecular weight of 375.45 g/mol, XLogP of 1.98, 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-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate is sourced from PubChem (CID 27094020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).