1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone

C20H31N3OS — CID 166318146

IUPAC1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESCC(C)(CN)CC1CN(C(=O)C(c2ccccc2)N2CCSCC2)C1
InChIInChI=1S/C20H31N3OS/c1-20(2,15-21)12-16-13-23(14-16)19(24)18(17-6-4-3-5-7-17)22-8-10-25-11-9-22/h3-7,16,18H,8-15,21H2,1-2H3
InChIKeyYUBUCUOHIVGHGP-UHFFFAOYSA-N
MW361.56 g/mol
LogP2.61
Rot. Bonds6

About 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone

1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone (PubChem CID 166318146) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
PubChem CID166318146
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone
SMILESCC(C)(CN)CC1CN(C(=O)C(c2ccccc2)N2CCSCC2)C1
InChIInChI=1S/C20H31N3OS/c1-20(2,15-21)12-16-13-23(14-16)19(24)18(17-6-4-3-5-7-17)22-8-10-25-11-9-22/h3-7,16,18H,8-15,21H2,1-2H3
InChIKeyYUBUCUOHIVGHGP-UHFFFAOYSA-N
XLogP2.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119412296
(2S)-1-(4-acetylpiperazin-1-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 95151755
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone;dihydrochloride
CID 119647225
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenyl-2-thiomorpholin-4-ylethanone
CID 119638181
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
N-(2-aminoethyl)-1-(2-phenyl-2-thiomorpholin-4-ylacetyl)piperidine-3-carboxamide
CID 119481514
N-(2-aminoethyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119384567
N-(3-amino-2-methylpropyl)-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119996171
N-[(2S)-1-aminopropan-2-yl]-2-phenyl-2-thiomorpholin-4-ylacetamide;dihydrochloride
CID 120505334
[2-(ethylamino)-2-oxoethyl] (2S)-2-phenyl-2-thiomorpholin-4-ylacetate
CID 95635785
(2S)-N-(2-amino-2-oxoethyl)-N-methyl-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 95293657
N-[2-(ethylamino)ethyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 119508146

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone (CID 166318146) is 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone is CC(C)(CN)CC1CN(C(=O)C(c2ccccc2)N2CCSCC2)C1.
What is the InChIKey of 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone?
The InChIKey is YUBUCUOHIVGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-20(2,15-21)12-16-13-23(14-16)19(24)18(17-6-4-3-5-7-17)22-8-10-25-11-9-22/h3-7,16,18H,8-15,21H2,1-2H3.
What are the key properties of 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone?
1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone has a molecular weight of 361.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]-2-phenyl-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 166318146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).