N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene

C23H32F3N3OS — CID 142338714

IUPACN-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene
SMILESCC/C=C\c1ccccc1.NSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1
InChIInChI=1S/C13H20F3N3OS.C10H12/c14-13(15,16)11(20)19(9-1-2-9)10-5-12(6-10)7-18(8-12)3-4-21-17;1-2-3-7-10-8-5-4-6-9-10/h9-10H,1-8,17H2;3-9H,2H2,1H3/b;7-3-
InChIKeyPFQRRKUISKWNON-KEAXFFGOSA-N
MW455.59 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene

N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene (PubChem CID 142338714) has the molecular formula C23H32F3N3OS and a molecular weight of 455.59 g/mol. Its IUPAC name is N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene.

Molecular Properties

Compound NameN-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene
PubChem CID142338714
Molecular FormulaC23H32F3N3OS
Molecular Weight455.59 g/mol
Exact Mass455.22
IUPAC NameN-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene
SMILESCC/C=C\c1ccccc1.NSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1
InChIInChI=1S/C13H20F3N3OS.C10H12/c14-13(15,16)11(20)19(9-1-2-9)10-5-12(6-10)7-18(8-12)3-4-21-17;1-2-3-7-10-8-5-4-6-9-10/h9-10H,1-8,17H2;3-9H,2H2,1H3/b;7-3-
InChIKeyPFQRRKUISKWNON-KEAXFFGOSA-N
XLogP4.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene with MolForge

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Related Compounds

2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanesulfonamide
CID 139481646
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641135
tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122641373
N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122648952
2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122648965
N-[2-(2-amino-2-oxoethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122649327
2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122649554
tert-butyl 6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122649912
N-(2-chloro-2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 132137899
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 132137901
N-[2-[2-(ethylamino)-2-oxoethyl]-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 139465141

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene?
The IUPAC name of N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene (CID 142338714) is N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene.
What is the SMILES notation for N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene?
The canonical SMILES for N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene is CC/C=C\c1ccccc1.NSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1.
What is the InChIKey of N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene?
The InChIKey is PFQRRKUISKWNON-KEAXFFGOSA-N. The full InChI is InChI=1S/C13H20F3N3OS.C10H12/c14-13(15,16)11(20)19(9-1-2-9)10-5-12(6-10)7-18(8-12)3-4-21-17;1-2-3-7-10-8-5-4-6-9-10/h9-10H,1-8,17H2;3-9H,2H2,1H3/b;7-3-.
What are the key properties of N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene?
N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene has a molecular weight of 455.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene is sourced from PubChem (CID 142338714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).