(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

C15H29N3OS — CID 69329121

IUPAC(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C15H29N3OS/c1-17-7-3-12(4-8-17)13-5-9-18(10-6-13)15(19)14(16)11-20-2/h12-14H,3-11,16H2,1-2H3/t14-/m1/s1
InChIKeyWEVNYCPZEGZFLI-CQSZACIVSA-N
MW299.48 g/mol
LogP1.26
Rot. Bonds4

About (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one

(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 69329121) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID69329121
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSC[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C15H29N3OS/c1-17-7-3-12(4-8-17)13-5-9-18(10-6-13)15(19)14(16)11-20-2/h12-14H,3-11,16H2,1-2H3/t14-/m1/s1
InChIKeyWEVNYCPZEGZFLI-CQSZACIVSA-N
XLogP1.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 23540162
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 23540154
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 23540153
(2R)-2-amino-3-methyl-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one
CID 69143170
(2R,3R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]butan-1-one;hydrochloride
CID 23540159
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;trihydrochloride
CID 21060504
(2S)-2-amino-4-[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfanyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 171378155
2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 58136033
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 87956704
(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one
CID 161041639
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one (CID 69329121) is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is CSC[C@@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is WEVNYCPZEGZFLI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-17-7-3-12(4-8-17)13-5-9-18(10-6-13)15(19)14(16)11-20-2/h12-14H,3-11,16H2,1-2H3/t14-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one?
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 299.48 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 69329121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).