1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

C15H25N3OS — CID 124691638

IUPAC1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCC[C@@H](C)[C@H]2CN)cs1
InChIInChI=1S/C15H25N3OS/c1-11-5-4-8-18(14(11)9-16)15(19)7-3-6-13-10-20-12(2)17-13/h10-11,14H,3-9,16H2,1-2H3/t11-,14-/m1/s1
InChIKeyDXWQDUONDQDUFF-BXUZGUMPSA-N
MW295.45 g/mol
LogP2.36
Rot. Bonds5

About 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (PubChem CID 124691638) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
PubChem CID124691638
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCC[C@@H](C)[C@H]2CN)cs1
InChIInChI=1S/C15H25N3OS/c1-11-5-4-8-18(14(11)9-16)15(19)7-3-6-13-10-20-12(2)17-13/h10-11,14H,3-9,16H2,1-2H3/t11-,14-/m1/s1
InChIKeyDXWQDUONDQDUFF-BXUZGUMPSA-N
XLogP2.36
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one with MolForge

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Related Compounds

[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199129
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119662335
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
1-(2,3-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 120571813
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574584
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124691824
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 124696417
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 96529429
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 124696603

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (CID 124691638) is 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is Cc1nc(CCCC(=O)N2CCC[C@@H](C)[C@H]2CN)cs1.
What is the InChIKey of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The InChIKey is DXWQDUONDQDUFF-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-11-5-4-8-18(14(11)9-16)15(19)7-3-6-13-10-20-12(2)17-13/h10-11,14H,3-9,16H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one has a molecular weight of 295.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 124691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).