[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone

C13H24N2OS — CID 125147034

IUPAC[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)C2CCSCC2)[C@@H]1CN
InChIInChI=1S/C13H24N2OS/c1-10-3-2-6-15(12(10)9-14)13(16)11-4-7-17-8-5-11/h10-12H,2-9,14H2,1H3/t10-,12-/m1/s1
InChIKeySOXPZDJAUARDJX-ZYHUDNBSSA-N
MW256.41 g/mol
LogP1.72
Rot. Bonds2

About [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone

[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone (PubChem CID 125147034) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone
PubChem CID125147034
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)C2CCSCC2)[C@@H]1CN
InChIInChI=1S/C13H24N2OS/c1-10-3-2-6-15(12(10)9-14)13(16)11-4-7-17-8-5-11/h10-12H,2-9,14H2,1H3/t10-,12-/m1/s1
InChIKeySOXPZDJAUARDJX-ZYHUDNBSSA-N
XLogP1.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-cyclopentylmethanone
CID 95320415
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 119597339
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 124592788
[2-(aminomethyl)-3-methylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 119260965
[(1R,3R)-3-aminocyclohexyl]-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]methanone
CID 125147082
[(1R,3S)-3-aminocyclohexyl]-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]methanone
CID 125147083
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893347
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-bicyclo[3.1.0]hexanyl)methanone
CID 102783465
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 103807145
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 81452756
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone?
The IUPAC name of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone (CID 125147034) is [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone is C[C@@H]1CCCN(C(=O)C2CCSCC2)[C@@H]1CN.
What is the InChIKey of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone?
The InChIKey is SOXPZDJAUARDJX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10-3-2-6-15(12(10)9-14)13(16)11-4-7-17-8-5-11/h10-12H,2-9,14H2,1H3/t10-,12-/m1/s1.
What are the key properties of [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone?
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone has a molecular weight of 256.41 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 125147034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).