3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride

C16H25ClN6O2S — CID 120775209

IUPAC3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CCC1N.Cl
InChIInChI=1S/C16H24N6O2S.ClH/c1-16(2)11-21(9-8-14(16)17)10-15-18-19-20-22(15)12-4-6-13(7-5-12)25(3,23)24;/h4-7,14H,8-11,17H2,1-3H3;1H
InChIKeyVFHBKUSAYMDVFY-UHFFFAOYSA-N
MW400.94 g/mol
LogP1.05
Rot. Bonds4

About 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride

3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 120775209) has the molecular formula C16H25ClN6O2S and a molecular weight of 400.94 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
PubChem CID120775209
Molecular FormulaC16H25ClN6O2S
Molecular Weight400.94 g/mol
Exact Mass400.14
IUPAC Name3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
SMILESCC1(C)CN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CCC1N.Cl
InChIInChI=1S/C16H24N6O2S.ClH/c1-16(2)11-21(9-8-14(16)17)10-15-18-19-20-22(15)12-4-6-13(7-5-12)25(3,23)24;/h4-7,14H,8-11,17H2,1-3H3;1H
InChIKeyVFHBKUSAYMDVFY-UHFFFAOYSA-N
XLogP1.05
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,3-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-amine
CID 120775351
3,3-dimethyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-amine
CID 120776522
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
CID 126784214
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
CID 56800075
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709
1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775540
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
CID 55988843
1-[(1-cyclopropyltetrazol-5-yl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120774569
1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994239
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride (CID 120775209) is 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride is CC1(C)CN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CCC1N.Cl.
What is the InChIKey of 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is VFHBKUSAYMDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2S.ClH/c1-16(2)11-21(9-8-14(16)17)10-15-18-19-20-22(15)12-4-6-13(7-5-12)25(3,23)24;/h4-7,14H,8-11,17H2,1-3H3;1H.
What are the key properties of 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride?
3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 400.94 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120775209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).