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

C18H20F3N5O2S — CID 137176748

IUPAC(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)29(28)13-7-5-12(6-8-13)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,15,25H,1-4H2,(H2,23,26)(H2,24,27)/b14-10+/t11?,15-,29?/m0/s1
InChIKeyJLICSEULEARHDW-YUPMWHDCSA-N
MW427.45 g/mol
LogP2.34
Rot. Bonds6

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

(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176748) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176748
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O2S/c19-18(20,21)29(28)13-7-5-12(6-8-13)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,15,25H,1-4H2,(H2,23,26)(H2,24,27)/b14-10+/t11?,15-,29?/m0/s1
InChIKeyJLICSEULEARHDW-YUPMWHDCSA-N
XLogP2.34
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.34
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'}

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Related Compounds

3-Amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
CID 123181147
3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123513231
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123575166
3-Amino-2-[[2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123596442
3-Amino-2-[[2-cyano-4-(3-fluoropyrrolidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123656527
3-Amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123841415
3-Amino-2-[[2-(cyanomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123980546
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
CID 130284702
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176649
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176665

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176748) is (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1CCCC[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-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is JLICSEULEARHDW-YUPMWHDCSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c19-18(20,21)29(28)13-7-5-12(6-8-13)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,15,25H,1-4H2,(H2,23,26)(H2,24,27)/b14-10+/t11?,15-,29?/m0/s1.
What are the key properties of (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 427.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).