[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone

C21H28N2O2S — CID 72845323

IUPAC[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1cccc(OCC2CCCN(C(=O)c3sc(C(C)C)nc3C)C2)c1
InChIInChI=1S/C21H28N2O2S/c1-14(2)20-22-16(4)19(26-20)21(24)23-10-6-8-17(12-23)13-25-18-9-5-7-15(3)11-18/h5,7,9,11,14,17H,6,8,10,12-13H2,1-4H3
InChIKeyKMAMPIHBNXYVHK-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.81
Rot. Bonds5

About [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone

[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 72845323) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID72845323
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1cccc(OCC2CCCN(C(=O)c3sc(C(C)C)nc3C)C2)c1
InChIInChI=1S/C21H28N2O2S/c1-14(2)20-22-16(4)19(26-20)21(24)23-10-6-8-17(12-23)13-25-18-9-5-7-15(3)11-18/h5,7,9,11,14,17H,6,8,10,12-13H2,1-4H3
InChIKeyKMAMPIHBNXYVHK-UHFFFAOYSA-N
XLogP4.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (CID 72845323) is [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is Cc1cccc(OCC2CCCN(C(=O)c3sc(C(C)C)nc3C)C2)c1.
What is the InChIKey of [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is KMAMPIHBNXYVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14(2)20-22-16(4)19(26-20)21(24)23-10-6-8-17(12-23)13-25-18-9-5-7-15(3)11-18/h5,7,9,11,14,17H,6,8,10,12-13H2,1-4H3.
What are the key properties of [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 372.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylphenoxy)methyl]piperidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 72845323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).