(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one

C22H29NO2S — CID 157181594

IUPAC(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one
SMILESCO[C@@H](C1CCCC1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1
InChIInChI=1S/C22H29NO2S/c1-16(21(25-2)18-10-6-7-11-18)20(24)15-19(22-23-12-13-26-22)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19,21H,6-7,10-11,14-15H2,1-2H3/t16-,19+,21+/m0/s1
InChIKeyCGXDIHDBMVUKCN-LDQXTDLNSA-N
MW371.55 g/mol
LogP5.27
Rot. Bonds9

About (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one

(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one (PubChem CID 157181594) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one
PubChem CID157181594
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one
SMILESCO[C@@H](C1CCCC1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1
InChIInChI=1S/C22H29NO2S/c1-16(21(25-2)18-10-6-7-11-18)20(24)15-19(22-23-12-13-26-22)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19,21H,6-7,10-11,14-15H2,1-2H3/t16-,19+,21+/m0/s1
InChIKeyCGXDIHDBMVUKCN-LDQXTDLNSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one?
The IUPAC name of (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one (CID 157181594) is (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one.
What is the SMILES notation for (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one?
The canonical SMILES for (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one is CO[C@@H](C1CCCC1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1.
What is the InChIKey of (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one?
The InChIKey is CGXDIHDBMVUKCN-LDQXTDLNSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-16(21(25-2)18-10-6-7-11-18)20(24)15-19(22-23-12-13-26-22)14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16,18-19,21H,6-7,10-11,14-15H2,1-2H3/t16-,19+,21+/m0/s1.
What are the key properties of (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one?
(1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one has a molecular weight of 371.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-1-cyclopentyl-1-methoxy-2-methyl-6-phenyl-5-(1,3-thiazol-2-yl)hexan-3-one is sourced from PubChem (CID 157181594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).