1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine

C15H22F2N2S2 — CID 97231056

IUPAC1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine
SMILESC[C@H]1C[C@@H](NC2CCN(CC(F)F)CC2)c2ccsc2S1
InChIInChI=1S/C15H22F2N2S2/c1-10-8-13(12-4-7-20-15(12)21-10)18-11-2-5-19(6-3-11)9-14(16)17/h4,7,10-11,13-14,18H,2-3,5-6,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyZMIKTOOZNXCLAJ-GXFFZTMASA-N
MW332.49 g/mol
LogP3.99
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine

1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine (PubChem CID 97231056) has the molecular formula C15H22F2N2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine
PubChem CID97231056
Molecular FormulaC15H22F2N2S2
Molecular Weight332.49 g/mol
Exact Mass332.12
IUPAC Name1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine
SMILESC[C@H]1C[C@@H](NC2CCN(CC(F)F)CC2)c2ccsc2S1
InChIInChI=1S/C15H22F2N2S2/c1-10-8-13(12-4-7-20-15(12)21-10)18-11-2-5-19(6-3-11)9-14(16)17/h4,7,10-11,13-14,18H,2-3,5-6,8-9H2,1H3/t10-,13+/m0/s1
InChIKeyZMIKTOOZNXCLAJ-GXFFZTMASA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine (CID 97231056) is 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine is C[C@H]1C[C@@H](NC2CCN(CC(F)F)CC2)c2ccsc2S1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine?
The InChIKey is ZMIKTOOZNXCLAJ-GXFFZTMASA-N. The full InChI is InChI=1S/C15H22F2N2S2/c1-10-8-13(12-4-7-20-15(12)21-10)18-11-2-5-19(6-3-11)9-14(16)17/h4,7,10-11,13-14,18H,2-3,5-6,8-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine?
1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine has a molecular weight of 332.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]piperidin-4-amine is sourced from PubChem (CID 97231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).