3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone

C17H24N2OS — CID 71870720

IUPAC3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2OS/c1-18(2)14-7-10-19(11-8-14)17(20)16-15-6-4-3-5-13(15)9-12-21-16/h3-6,14,16H,7-12H2,1-2H3
InChIKeyWWMGZAAXLYJYCJ-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.57
Rot. Bonds2

About 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone

3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 71870720) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID71870720
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)C2SCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2OS/c1-18(2)14-7-10-19(11-8-14)17(20)16-15-6-4-3-5-13(15)9-12-21-16/h3-6,14,16H,7-12H2,1-2H3
InChIKeyWWMGZAAXLYJYCJ-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone (CID 71870720) is 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)C2SCCc3ccccc32)CC1.
What is the InChIKey of 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is WWMGZAAXLYJYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-18(2)14-7-10-19(11-8-14)17(20)16-15-6-4-3-5-13(15)9-12-21-16/h3-6,14,16H,7-12H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone?
3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 304.46 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isothiochromen-1-yl-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 71870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).