2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone

C19H24ClN3O2S — CID 119546694

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-21-11-14-6-8-23(9-7-14)19(24)10-16-13-26-18(22-16)12-25-17-4-2-15(20)3-5-17/h2-5,13-14,21H,6-12H2,1H3
InChIKeyBTQIUVLAVWBMOL-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 119546694) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
PubChem CID119546694
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-21-11-14-6-8-23(9-7-14)19(24)10-16-13-26-18(22-16)12-25-17-4-2-15(20)3-5-17/h2-5,13-14,21H,6-12H2,1H3
InChIKeyBTQIUVLAVWBMOL-UHFFFAOYSA-N
XLogP3.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone (CID 119546694) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone is CNCC1CCN(C(=O)Cc2csc(COc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is BTQIUVLAVWBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-21-11-14-6-8-23(9-7-14)19(24)10-16-13-26-18(22-16)12-25-17-4-2-15(20)3-5-17/h2-5,13-14,21H,6-12H2,1H3.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone?
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 393.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119546694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).