methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate

C17H21N5O3S — CID 9407681

IUPACmethyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnnn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-12-3-5-14(6-4-12)22-17(18-19-20-22)26-11-15(23)21-9-7-13(8-10-21)16(24)25-2/h3-6,13H,7-11H2,1-2H3
InChIKeyRQQYKHRINJNYEH-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.47
Rot. Bonds5

About methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate

methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 9407681) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
PubChem CID9407681
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namemethyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnnn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C17H21N5O3S/c1-12-3-5-14(6-4-12)22-17(18-19-20-22)26-11-15(23)21-9-7-13(8-10-21)16(24)25-2/h3-6,13H,7-11H2,1-2H3
InChIKeyRQQYKHRINJNYEH-UHFFFAOYSA-N
XLogP1.47
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2616037
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-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 16534943
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 9407681) is methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnnn2-c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is RQQYKHRINJNYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-12-3-5-14(6-4-12)22-17(18-19-20-22)26-11-15(23)21-9-7-13(8-10-21)16(24)25-2/h3-6,13H,7-11H2,1-2H3.
What are the key properties of methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate?
methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9407681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).