(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

C18H21F2N5O2S — CID 137176665

IUPAC(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C18H21F2N5O2S/c19-18(20)28(27)13-7-5-12(6-8-13)25-16(22)14(17(23)26)10-24-15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18,24H,1-4H2,(H2,22,25)(H2,23,26)/b14-10+/t11-,15+,28?/m1/s1
InChIKeyLZIVOEMVTYOBON-UCTCFDMUSA-N
MW409.46 g/mol
LogP2.05
Rot. Bonds7

About (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176665) has the molecular formula C18H21F2N5O2S and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176665
Molecular FormulaC18H21F2N5O2S
Molecular Weight409.46 g/mol
Exact Mass409.14
IUPAC Name(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#C[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)F)cc1
InChIInChI=1S/C18H21F2N5O2S/c19-18(20)28(27)13-7-5-12(6-8-13)25-16(22)14(17(23)26)10-24-15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18,24H,1-4H2,(H2,22,25)(H2,23,26)/b14-10+/t11-,15+,28?/m1/s1
InChIKeyLZIVOEMVTYOBON-UCTCFDMUSA-N
XLogP2.05
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)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,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176665) is (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is N#C[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is LZIVOEMVTYOBON-UCTCFDMUSA-N. The full InChI is InChI=1S/C18H21F2N5O2S/c19-18(20)28(27)13-7-5-12(6-8-13)25-16(22)14(17(23)26)10-24-15-4-2-1-3-11(15)9-21/h5-8,10-11,15,18,24H,1-4H2,(H2,22,25)(H2,23,26)/b14-10+/t11-,15+,28?/m1/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 409.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).