[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone

C22H30N2O3S — CID 121344699

IUPAC[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone
SMILESCOCCc1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C
InChIInChI=1S/C22H30N2O3S/c1-15-9-10-17(19-13-20(28-23-19)22(2,3)26)14-24(15)21(25)18-8-6-5-7-16(18)11-12-27-4/h5-8,13,15,17,26H,9-12,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyDLZSPZLWFNDKRA-NVXWUHKLSA-N
MW402.56 g/mol
LogP3.97
Rot. Bonds6

About [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone

[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone (PubChem CID 121344699) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone
PubChem CID121344699
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone
SMILESCOCCc1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C
InChIInChI=1S/C22H30N2O3S/c1-15-9-10-17(19-13-20(28-23-19)22(2,3)26)14-24(15)21(25)18-8-6-5-7-16(18)11-12-27-4/h5-8,13,15,17,26H,9-12,14H2,1-4H3/t15-,17-/m1/s1
InChIKeyDLZSPZLWFNDKRA-NVXWUHKLSA-N
XLogP3.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone (CID 121344699) is [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone is COCCc1ccccc1C(=O)N1C[C@H](c2cc(C(C)(C)O)sn2)CC[C@H]1C.
What is the InChIKey of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone?
The InChIKey is DLZSPZLWFNDKRA-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-15-9-10-17(19-13-20(28-23-19)22(2,3)26)14-24(15)21(25)18-8-6-5-7-16(18)11-12-27-4/h5-8,13,15,17,26H,9-12,14H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone?
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone has a molecular weight of 402.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-thiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(2-methoxyethyl)phenyl]methanone is sourced from PubChem (CID 121344699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).