3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide

C21H27N3O4S — CID 25366984

IUPAC3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(C)[C@H](C)c2nccs2)cc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C21H27N3O4S/c1-14(20-22-9-12-29-20)23(3)21(26)16-5-6-18(27-4)19(13-16)28-17-7-10-24(11-8-17)15(2)25/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t14-/m1/s1
InChIKeyBBKOHQGEXONARN-CQSZACIVSA-N
MW417.53 g/mol
LogP3.37
Rot. Bonds6

About 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide

3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 25366984) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID25366984
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(C)[C@H](C)c2nccs2)cc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C21H27N3O4S/c1-14(20-22-9-12-29-20)23(3)21(26)16-5-6-18(27-4)19(13-16)28-17-7-10-24(11-8-17)15(2)25/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t14-/m1/s1
InChIKeyBBKOHQGEXONARN-CQSZACIVSA-N
XLogP3.37
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(cyclopropanecarbonyl)-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide (CID 25366984) is 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide is COc1ccc(C(=O)N(C)[C@H](C)c2nccs2)cc1OC1CCN(C(C)=O)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is BBKOHQGEXONARN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(20-22-9-12-29-20)23(3)21(26)16-5-6-18(27-4)19(13-16)28-17-7-10-24(11-8-17)15(2)25/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3/t14-/m1/s1.
What are the key properties of 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide?
3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)oxy-4-methoxy-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 25366984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).