(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine

C13H24N4O2S — CID 95780700

IUPAC(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
SMILESCCn1ccnc1CN[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C
InChIInChI=1S/C13H24N4O2S/c1-4-16-8-6-14-13(16)9-15-12-5-7-17(10-11(12)2)20(3,18)19/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyWYTLUMXEHPGCAE-NWDGAFQWSA-N
MW300.43 g/mol
LogP0.66
Rot. Bonds5

About (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine

(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine (PubChem CID 95780700) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
PubChem CID95780700
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine
SMILESCCn1ccnc1CN[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C
InChIInChI=1S/C13H24N4O2S/c1-4-16-8-6-14-13(16)9-15-12-5-7-17(10-11(12)2)20(3,18)19/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyWYTLUMXEHPGCAE-NWDGAFQWSA-N
XLogP0.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine (CID 95780700) is (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine is CCn1ccnc1CN[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C.
What is the InChIKey of (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
The InChIKey is WYTLUMXEHPGCAE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-16-8-6-14-13(16)9-15-12-5-7-17(10-11(12)2)20(3,18)19/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine?
(3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine has a molecular weight of 300.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 95780700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).