1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one

C18H22ClN3O2S — CID 57045891

IUPAC1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C18H22ClN3O2S/c1-13(23)10-20-17-21-16(12-25-17)11-22-8-6-18(24,7-9-22)14-2-4-15(19)5-3-14/h2-5,12,24H,6-11H2,1H3,(H,20,21)
InChIKeyZGFBLEBABBGMEB-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.28
Rot. Bonds6

About 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one

1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one (PubChem CID 57045891) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one
PubChem CID57045891
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1nc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C18H22ClN3O2S/c1-13(23)10-20-17-21-16(12-25-17)11-22-8-6-18(24,7-9-22)14-2-4-15(19)5-3-14/h2-5,12,24H,6-11H2,1H3,(H,20,21)
InChIKeyZGFBLEBABBGMEB-UHFFFAOYSA-N
XLogP3.28
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one (CID 57045891) is 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one is CC(=O)CNc1nc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cs1.
What is the InChIKey of 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one?
The InChIKey is ZGFBLEBABBGMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13(23)10-20-17-21-16(12-25-17)11-22-8-6-18(24,7-9-22)14-2-4-15(19)5-3-14/h2-5,12,24H,6-11H2,1H3,(H,20,21).
What are the key properties of 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one?
1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one has a molecular weight of 379.91 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]propan-2-one is sourced from PubChem (CID 57045891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).