1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone

C22H26ClN5O2S — CID 162216229

IUPAC1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone
SMILESCNCC1CCN(Cc2ncc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)s2)CC1
InChIInChI=1S/C22H26ClN5O2S/c1-25-10-14-4-6-28(7-5-14)12-21-26-11-20(31-21)15-2-3-17(23)16(8-15)9-19(29)18-13-30-22(24)27-18/h2-3,8,11,13-14,25H,4-7,9-10,12H2,1H3,(H2,24,27)
InChIKeyZBAVUGGEJGBGAR-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.89
Rot. Bonds8

About 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone

1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone (PubChem CID 162216229) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone
PubChem CID162216229
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone
SMILESCNCC1CCN(Cc2ncc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)s2)CC1
InChIInChI=1S/C22H26ClN5O2S/c1-25-10-14-4-6-28(7-5-14)12-21-26-11-20(31-21)15-2-3-17(23)16(8-15)9-19(29)18-13-30-22(24)27-18/h2-3,8,11,13-14,25H,4-7,9-10,12H2,1H3,(H2,24,27)
InChIKeyZBAVUGGEJGBGAR-UHFFFAOYSA-N
XLogP3.89
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone (CID 162216229) is 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone is CNCC1CCN(Cc2ncc(-c3ccc(Cl)c(CC(=O)c4coc(N)n4)c3)s2)CC1.
What is the InChIKey of 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone?
The InChIKey is ZBAVUGGEJGBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c1-25-10-14-4-6-28(7-5-14)12-21-26-11-20(31-21)15-2-3-17(23)16(8-15)9-19(29)18-13-30-22(24)27-18/h2-3,8,11,13-14,25H,4-7,9-10,12H2,1H3,(H2,24,27).
What are the key properties of 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone?
1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone has a molecular weight of 460.00 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-oxazol-4-yl)-2-[2-chloro-5-[2-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 162216229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).