(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C16H28N6OS — CID 31134660

IUPAC(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCC(Cn2cc(CN3CCSCC3)nn2)CC1
InChIInChI=1S/C16H28N6OS/c1-13(17)16(23)21-4-2-14(3-5-21)10-22-12-15(18-19-22)11-20-6-8-24-9-7-20/h12-14H,2-11,17H2,1H3/t13-/m1/s1
InChIKeyWQSORBFTNUIIRV-CYBMUJFWSA-N
MW352.51 g/mol
LogP0.41
Rot. Bonds5

About (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one

(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 31134660) has the molecular formula C16H28N6OS and a molecular weight of 352.51 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID31134660
Molecular FormulaC16H28N6OS
Molecular Weight352.51 g/mol
Exact Mass352.20
IUPAC Name(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCC(Cn2cc(CN3CCSCC3)nn2)CC1
InChIInChI=1S/C16H28N6OS/c1-13(17)16(23)21-4-2-14(3-5-21)10-22-12-15(18-19-22)11-20-6-8-24-9-7-20/h12-14H,2-11,17H2,1H3/t13-/m1/s1
InChIKeyWQSORBFTNUIIRV-CYBMUJFWSA-N
XLogP0.41
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969
(2S,3S)-2-amino-1-[4-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46999282
1-ethylsulfonyl-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine
CID 28767502
(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46994272
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
1-[4-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 46996456
2-amino-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 50988106
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 31018722
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[1-[[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol
CID 46993018
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 31134660) is (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one is C[C@@H](N)C(=O)N1CCC(Cn2cc(CN3CCSCC3)nn2)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is WQSORBFTNUIIRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N6OS/c1-13(17)16(23)21-4-2-14(3-5-21)10-22-12-15(18-19-22)11-20-6-8-24-9-7-20/h12-14H,2-11,17H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 352.51 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 31134660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).