3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one

C17H27N3O2S — CID 160726193

IUPAC3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one
SMILESCCc1cnc(C(=O)CC(C)C2CCN(C(=O)[C@H](C)N)CC2)s1
InChIInChI=1S/C17H27N3O2S/c1-4-14-10-19-16(23-14)15(21)9-11(2)13-5-7-20(8-6-13)17(22)12(3)18/h10-13H,4-9,18H2,1-3H3/t11?,12-/m0/s1
InChIKeyRTSXSKVGAUVPPK-KIYNQFGBSA-N
MW337.49 g/mol
LogP2.50
Rot. Bonds6

About 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one

3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 160726193) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID160726193
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one
SMILESCCc1cnc(C(=O)CC(C)C2CCN(C(=O)[C@H](C)N)CC2)s1
InChIInChI=1S/C17H27N3O2S/c1-4-14-10-19-16(23-14)15(21)9-11(2)13-5-7-20(8-6-13)17(22)12(3)18/h10-13H,4-9,18H2,1-3H3/t11?,12-/m0/s1
InChIKeyRTSXSKVGAUVPPK-KIYNQFGBSA-N
XLogP2.50
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one (CID 160726193) is 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one is CCc1cnc(C(=O)CC(C)C2CCN(C(=O)[C@H](C)N)CC2)s1.
What is the InChIKey of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is RTSXSKVGAUVPPK-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-14-10-19-16(23-14)15(21)9-11(2)13-5-7-20(8-6-13)17(22)12(3)18/h10-13H,4-9,18H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one?
3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 337.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(5-ethyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 160726193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).