(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride

C15H25ClN2O3S2 — CID 120816417

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2CCC(N)C(C)(C)C2)cc1CS(C)(=O)=O.Cl
InChIInChI=1S/C15H24N2O3S2.ClH/c1-10-11(8-22(4,19)20)7-12(21-10)14(18)17-6-5-13(16)15(2,3)9-17;/h7,13H,5-6,8-9,16H2,1-4H3;1H
InChIKeyCYSXBJAWJCHNRU-UHFFFAOYSA-N
MW380.96 g/mol
LogP2.22
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride (PubChem CID 120816417) has the molecular formula C15H25ClN2O3S2 and a molecular weight of 380.96 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
PubChem CID120816417
Molecular FormulaC15H25ClN2O3S2
Molecular Weight380.96 g/mol
Exact Mass380.10
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2CCC(N)C(C)(C)C2)cc1CS(C)(=O)=O.Cl
InChIInChI=1S/C15H24N2O3S2.ClH/c1-10-11(8-22(4,19)20)7-12(21-10)14(18)17-6-5-13(16)15(2,3)9-17;/h7,13H,5-6,8-9,16H2,1-4H3;1H
InChIKeyCYSXBJAWJCHNRU-UHFFFAOYSA-N
XLogP2.22
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 120814485
N-[2-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]methanesulfonamide;hydrochloride
CID 120819420
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120814617
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 114267652
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride
CID 120743379
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120814021
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120816535
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120815701
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride (CID 120816417) is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride is Cc1sc(C(=O)N2CCC(N)C(C)(C)C2)cc1CS(C)(=O)=O.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
The InChIKey is CYSXBJAWJCHNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S2.ClH/c1-10-11(8-22(4,19)20)7-12(21-10)14(18)17-6-5-13(16)15(2,3)9-17;/h7,13H,5-6,8-9,16H2,1-4H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120816417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).