(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene

C14H16F2N2S — CID 57475620

IUPAC(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene
SMILESC[C@H]1C[C@@]2(C=CSN2c2ccc(F)c(F)c2)CCN1
InChIInChI=1S/C14H16F2N2S/c1-10-9-14(4-6-17-10)5-7-19-18(14)11-2-3-12(15)13(16)8-11/h2-3,5,7-8,10,17H,4,6,9H2,1H3/t10-,14-/m0/s1
InChIKeyYPBPYSUWUBKDMZ-HZMBPMFUSA-N
MW282.36 g/mol
LogP3.46
Rot. Bonds1

About (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene

(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene (PubChem CID 57475620) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene
PubChem CID57475620
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene
SMILESC[C@H]1C[C@@]2(C=CSN2c2ccc(F)c(F)c2)CCN1
InChIInChI=1S/C14H16F2N2S/c1-10-9-14(4-6-17-10)5-7-19-18(14)11-2-3-12(15)13(16)8-11/h2-3,5,7-8,10,17H,4,6,9H2,1H3/t10-,14-/m0/s1
InChIKeyYPBPYSUWUBKDMZ-HZMBPMFUSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene with MolForge

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Related Compounds

N-(3-fluorophenyl)-1-methylpiperidin-4-amine
CID 868430
N-(2-fluorophenyl)piperidin-4-amine
CID 4778194
1-ethyl-N-(2-fluorophenyl)piperidin-4-amine
CID 2846650
1-Ethyl-N-(3-fluorophenyl)-4-piperidinamine
CID 867433
N-(4-Fluorophenyl)-1-methyl-4-piperidinamine
CID 867178
N-(2-fluorophenyl)-1-methylpiperidin-4-amine
CID 6456366
N-(4-fluorophenyl)-1-propyl-4-piperidinamine
CID 867214
1-ethyl-N-(4-fluorophenyl)-4-piperidinamine
CID 868521
4-Piperidinamine, 1,2,5-trimethyl-N-phenyl-4-(2-propenyl)-
CID 3279873
N-(2-fluorophenyl)-1-propyl-4-piperidinamine
CID 6456393
1,2,5-trimethyl-N-phenylpiperidin-4-amine
CID 535734
N-(4-Fluorophenyl)-4-piperidinamine
CID 4778193

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene (CID 57475620) is (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene is C[C@H]1C[C@@]2(C=CSN2c2ccc(F)c(F)c2)CCN1.
What is the InChIKey of (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is YPBPYSUWUBKDMZ-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-10-9-14(4-6-17-10)5-7-19-18(14)11-2-3-12(15)13(16)8-11/h2-3,5,7-8,10,17H,4,6,9H2,1H3/t10-,14-/m0/s1.
What are the key properties of (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene?
(5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 282.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3,4-difluorophenyl)-7-methyl-2-thia-1,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 57475620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).