3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine

C18H27N5O2S — CID 126784214

IUPAC3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
SMILESCCCC1(C)CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H27N5O2S/c1-4-10-18(2)11-5-12-22(14-18)13-17-19-20-21-23(17)15-6-8-16(9-7-15)26(3,24)25/h6-9H,4-5,10-14H2,1-3H3
InChIKeyRREOPDBVNTZIRL-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.47
Rot. Bonds6

About 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine

3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine (PubChem CID 126784214) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine.

Molecular Properties

Compound Name3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
PubChem CID126784214
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
SMILESCCCC1(C)CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H27N5O2S/c1-4-10-18(2)11-5-12-22(14-18)13-17-19-20-21-23(17)15-6-8-16(9-7-15)26(3,24)25/h6-9H,4-5,10-14H2,1-3H3
InChIKeyRREOPDBVNTZIRL-UHFFFAOYSA-N
XLogP2.47
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine?
The IUPAC name of 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine (CID 126784214) is 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine.
What is the SMILES notation for 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine?
The canonical SMILES for 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine is CCCC1(C)CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine?
The InChIKey is RREOPDBVNTZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-4-10-18(2)11-5-12-22(14-18)13-17-19-20-21-23(17)15-6-8-16(9-7-15)26(3,24)25/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine?
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine has a molecular weight of 377.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine is sourced from PubChem (CID 126784214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).