(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine

C21H27F2N5OS2 — CID 146714604

IUPAC(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine
SMILESC/C(N)=C(/OS)c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C21H27F2N5OS2/c1-13(24)18(29-30)19-25-26-20(27(19)2)31-9-3-7-28-8-6-21(12-28)11-16(21)15-5-4-14(22)10-17(15)23/h4-5,10,16,30H,3,6-9,11-12,24H2,1-2H3/b18-13-/t16-,21+/m1/s1
InChIKeyRDEBVRRHTHYCTJ-OHPNUWIJSA-N
MW467.61 g/mol
LogP3.96
Rot. Bonds8

About (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine

(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine (PubChem CID 146714604) has the molecular formula C21H27F2N5OS2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine
PubChem CID146714604
Molecular FormulaC21H27F2N5OS2
Molecular Weight467.61 g/mol
Exact Mass467.16
IUPAC Name(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine
SMILESC/C(N)=C(/OS)c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C21H27F2N5OS2/c1-13(24)18(29-30)19-25-26-20(27(19)2)31-9-3-7-28-8-6-21(12-28)11-16(21)15-5-4-14(22)10-17(15)23/h4-5,10,16,30H,3,6-9,11-12,24H2,1-2H3/b18-13-/t16-,21+/m1/s1
InChIKeyRDEBVRRHTHYCTJ-OHPNUWIJSA-N
XLogP3.96
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine?
The IUPAC name of (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine (CID 146714604) is (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine.
What is the SMILES notation for (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine?
The canonical SMILES for (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine is C/C(N)=C(/OS)c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C.
What is the InChIKey of (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine?
The InChIKey is RDEBVRRHTHYCTJ-OHPNUWIJSA-N. The full InChI is InChI=1S/C21H27F2N5OS2/c1-13(24)18(29-30)19-25-26-20(27(19)2)31-9-3-7-28-8-6-21(12-28)11-16(21)15-5-4-14(22)10-17(15)23/h4-5,10,16,30H,3,6-9,11-12,24H2,1-2H3/b18-13-/t16-,21+/m1/s1.
What are the key properties of (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine?
(Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine has a molecular weight of 467.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[3-[(2S,3S)-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1-sulfanyloxyprop-1-en-2-amine is sourced from PubChem (CID 146714604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).