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

C19H26N2O3S2 — CID 71801012

IUPAC1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CSC3=NCCS3)CC2)cc1OC
InChIInChI=1S/C19H26N2O3S2/c1-23-16-4-3-15(11-17(16)24-2)12-18(22)21-8-5-14(6-9-21)13-26-19-20-7-10-25-19/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyWFAONYSMEPIUOC-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.32
Rot. Bonds6

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

1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 71801012) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID71801012
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CSC3=NCCS3)CC2)cc1OC
InChIInChI=1S/C19H26N2O3S2/c1-23-16-4-3-15(11-17(16)24-2)12-18(22)21-8-5-14(6-9-21)13-26-19-20-7-10-25-19/h3-4,11,14H,5-10,12-13H2,1-2H3
InChIKeyWFAONYSMEPIUOC-UHFFFAOYSA-N
XLogP3.32
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 71801012) is 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(CSC3=NCCS3)CC2)cc1OC.
What is the InChIKey of 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is WFAONYSMEPIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-23-16-4-3-15(11-17(16)24-2)12-18(22)21-8-5-14(6-9-21)13-26-19-20-7-10-25-19/h3-4,11,14H,5-10,12-13H2,1-2H3.
What are the key properties of 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 394.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 71801012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).