[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone

C14H18F2N2OS2 — CID 71926352

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
SMILESO=C(C1SCCc2sccc21)N1CCN(CC(F)F)CC1
InChIInChI=1S/C14H18F2N2OS2/c15-12(16)9-17-3-5-18(6-4-17)14(19)13-10-1-7-20-11(10)2-8-21-13/h1,7,12-13H,2-6,8-9H2
InChIKeyGHTZWFQDJCPEDA-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.49
Rot. Bonds3

About [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone

[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone (PubChem CID 71926352) has the molecular formula C14H18F2N2OS2 and a molecular weight of 332.44 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
PubChem CID71926352
Molecular FormulaC14H18F2N2OS2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
SMILESO=C(C1SCCc2sccc21)N1CCN(CC(F)F)CC1
InChIInChI=1S/C14H18F2N2OS2/c15-12(16)9-17-3-5-18(6-4-17)14(19)13-10-1-7-20-11(10)2-8-21-13/h1,7,12-13H,2-6,8-9H2
InChIKeyGHTZWFQDJCPEDA-UHFFFAOYSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone (CID 71926352) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone is O=C(C1SCCc2sccc21)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone?
The InChIKey is GHTZWFQDJCPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS2/c15-12(16)9-17-3-5-18(6-4-17)14(19)13-10-1-7-20-11(10)2-8-21-13/h1,7,12-13H,2-6,8-9H2.
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone has a molecular weight of 332.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone is sourced from PubChem (CID 71926352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).