(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C22H27F3N6O3S2 — CID 137176732

IUPAC(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CC(NC2CCS(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O3S2/c23-22(24,25)36(34)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-35(33)12-16/h1-2,4-5,11,13,15-16,19,29-30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b18-11+/t13?,15?,16?,19-,35?,36?/m0/s1
InChIKeyMWKKKXWCDSRUTJ-SGQRKBRLSA-N
MW544.63 g/mol
LogP1.43
Rot. Bonds8

About (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176732) has the molecular formula C22H27F3N6O3S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176732
Molecular FormulaC22H27F3N6O3S2
Molecular Weight544.63 g/mol
Exact Mass544.15
IUPAC Name(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CC(NC2CCS(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O3S2/c23-22(24,25)36(34)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-35(33)12-16/h1-2,4-5,11,13,15-16,19,29-30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b18-11+/t13?,15?,16?,19-,35?,36?/m0/s1
InChIKeyMWKKKXWCDSRUTJ-SGQRKBRLSA-N
XLogP1.43
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176732) is (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1CC(NC2CCS(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is MWKKKXWCDSRUTJ-SGQRKBRLSA-N. The full InChI is InChI=1S/C22H27F3N6O3S2/c23-22(24,25)36(34)17-4-1-14(2-5-17)31-20(27)18(21(28)32)11-29-19-6-3-15(9-13(19)10-26)30-16-7-8-35(33)12-16/h1-2,4-5,11,13,15-16,19,29-30H,3,6-9,12H2,(H2,27,31)(H2,28,32)/b18-11+/t13?,15?,16?,19-,35?,36?/m0/s1.
What are the key properties of (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 544.63 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).