(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

C24H22F2N4OS — CID 126557486

IUPAC(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cc3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H22F2N4OS/c1-23(20-12-24(20,21(31)30(2)3)32-22(28)29-23)17-10-15(6-9-18(17)25)11-19(26)16-7-4-14(13-27)5-8-16/h4-11,20H,12H2,1-3H3,(H2,28,29)/b19-11-/t20-,23+,24-/m0/s1
InChIKeyTVYNFQRIKMNFCQ-NNWQNEGFSA-N
MW452.53 g/mol
LogP4.29
Rot. Bonds4

About (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (PubChem CID 126557486) has the molecular formula C24H22F2N4OS and a molecular weight of 452.53 g/mol. Its IUPAC name is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
PubChem CID126557486
Molecular FormulaC24H22F2N4OS
Molecular Weight452.53 g/mol
Exact Mass452.15
IUPAC Name(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
SMILESCN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cc3)ccc1F)N=C(N)S2
InChIInChI=1S/C24H22F2N4OS/c1-23(20-12-24(20,21(31)30(2)3)32-22(28)29-23)17-10-15(6-9-18(17)25)11-19(26)16-7-4-14(13-27)5-8-16/h4-11,20H,12H2,1-3H3,(H2,28,29)/b19-11-/t20-,23+,24-/m0/s1
InChIKeyTVYNFQRIKMNFCQ-NNWQNEGFSA-N
XLogP4.29
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The IUPAC name of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide (CID 126557486) is (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide.
What is the SMILES notation for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The canonical SMILES for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cc3)ccc1F)N=C(N)S2.
What is the InChIKey of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
The InChIKey is TVYNFQRIKMNFCQ-NNWQNEGFSA-N. The full InChI is InChI=1S/C24H22F2N4OS/c1-23(20-12-24(20,21(31)30(2)3)32-22(28)29-23)17-10-15(6-9-18(17)25)11-19(26)16-7-4-14(13-27)5-8-16/h4-11,20H,12H2,1-3H3,(H2,28,29)/b19-11-/t20-,23+,24-/m0/s1.
What are the key properties of (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide?
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-3-amino-5-[5-[(Z)-2-(4-cyanophenyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide is sourced from PubChem (CID 126557486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).