2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride

C16H27ClN2O2S — CID 66546916

IUPAC2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride
SMILESCl.O=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCSCC1
InChIInChI=1S/C16H26N2O2S.ClH/c19-14(18-1-3-21-4-2-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15;/h12-13,17,20H,1-11H2;1H
InChIKeyYHYZMCLQXFGZBC-UHFFFAOYSA-N
MW346.92 g/mol
LogP1.66
Rot. Bonds3

About 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride

2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride (PubChem CID 66546916) has the molecular formula C16H27ClN2O2S and a molecular weight of 346.92 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride
PubChem CID66546916
Molecular FormulaC16H27ClN2O2S
Molecular Weight346.92 g/mol
Exact Mass346.15
IUPAC Name2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride
SMILESCl.O=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCSCC1
InChIInChI=1S/C16H26N2O2S.ClH/c19-14(18-1-3-21-4-2-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15;/h12-13,17,20H,1-11H2;1H
InChIKeyYHYZMCLQXFGZBC-UHFFFAOYSA-N
XLogP1.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.92
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone
CID 66546917
2-(4-ethylpiperazin-1-yl)-N-(3-hydroxy-1-adamantyl)acetamide
CID 131925611
N-[(3-hydroxy-1-adamantyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 166293231

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride?
The IUPAC name of 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride (CID 66546916) is 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride.
What is the SMILES notation for 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride?
The canonical SMILES for 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride is Cl.O=C(CNC12CC3CC(CC(O)(C3)C1)C2)N1CCSCC1.
What is the InChIKey of 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride?
The InChIKey is YHYZMCLQXFGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.ClH/c19-14(18-1-3-21-4-2-18)10-17-15-6-12-5-13(7-15)9-16(20,8-12)11-15;/h12-13,17,20H,1-11H2;1H.
What are the key properties of 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride?
2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride has a molecular weight of 346.92 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-adamantyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride is sourced from PubChem (CID 66546916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).