[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone

C21H28N2O2S2 — CID 71801047

IUPAC[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC(CSC2=NCCS2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H28N2O2S2/c24-19(21(8-13-25-14-9-21)18-4-2-1-3-5-18)23-11-6-17(7-12-23)16-27-20-22-10-15-26-20/h1-5,17H,6-16H2
InChIKeyLQYODJXYTAUVNS-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.81
Rot. Bonds4

About [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone

[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 71801047) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID71801047
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1CCC(CSC2=NCCS2)CC1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H28N2O2S2/c24-19(21(8-13-25-14-9-21)18-4-2-1-3-5-18)23-11-6-17(7-12-23)16-27-20-22-10-15-26-20/h1-5,17H,6-16H2
InChIKeyLQYODJXYTAUVNS-UHFFFAOYSA-N
XLogP3.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone (CID 71801047) is [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1CCC(CSC2=NCCS2)CC1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is LQYODJXYTAUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c24-19(21(8-13-25-14-9-21)18-4-2-1-3-5-18)23-11-6-17(7-12-23)16-27-20-22-10-15-26-20/h1-5,17H,6-16H2.
What are the key properties of [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone?
[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 404.60 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 71801047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).