ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate

C20H27N5O3S — CID 8804363

IUPACethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H27N5O3S/c1-4-28-19(27)17-7-5-6-12-24(17)18(26)13-29-20-21-22-23-25(20)16-10-8-15(9-11-16)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3/t17-/m1/s1
InChIKeyIOQYCHDVGIPOKT-QGZVFWFLSA-N
MW417.54 g/mol
LogP2.82
Rot. Bonds7

About ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate

ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate (PubChem CID 8804363) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
PubChem CID8804363
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Nameethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnnn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C20H27N5O3S/c1-4-28-19(27)17-7-5-6-12-24(17)18(26)13-29-20-21-22-23-25(20)16-10-8-15(9-11-16)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3/t17-/m1/s1
InChIKeyIOQYCHDVGIPOKT-QGZVFWFLSA-N
XLogP2.82
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8977257
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
ethyl (2R)-1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 9345062
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
N-(2-cyclopentylpyrazol-3-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8659076
ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 8644793
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8684591
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55402235
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate (CID 8804363) is ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnnn1-c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate?
The InChIKey is IOQYCHDVGIPOKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-4-28-19(27)17-7-5-6-12-24(17)18(26)13-29-20-21-22-23-25(20)16-10-8-15(9-11-16)14(2)3/h8-11,14,17H,4-7,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate has a molecular weight of 417.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 8804363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).