1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone

C17H26N2O2S — CID 95777827

IUPAC1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCc1nc([C@@H]2CCCN(C(=O)CC3CCOCC3)C2)sc1C
InChIInChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)15-4-3-7-19(11-15)16(20)10-14-5-8-21-9-6-14/h14-15H,3-11H2,1-2H3/t15-/m1/s1
InChIKeyNKIVRQVQYWFAPI-OAHLLOKOSA-N
MW322.47 g/mol
LogP3.28
Rot. Bonds3

About 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone

1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 95777827) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID95777827
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCc1nc([C@@H]2CCCN(C(=O)CC3CCOCC3)C2)sc1C
InChIInChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)15-4-3-7-19(11-15)16(20)10-14-5-8-21-9-6-14/h14-15H,3-11H2,1-2H3/t15-/m1/s1
InChIKeyNKIVRQVQYWFAPI-OAHLLOKOSA-N
XLogP3.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone (CID 95777827) is 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone is Cc1nc([C@@H]2CCCN(C(=O)CC3CCOCC3)C2)sc1C.
What is the InChIKey of 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is NKIVRQVQYWFAPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-13(2)22-17(18-12)15-4-3-7-19(11-15)16(20)10-14-5-8-21-9-6-14/h14-15H,3-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone?
1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 322.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 95777827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).