(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C24H20F3N4OS+ — CID 2327851

IUPAC(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1nc2c(s1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C24H19F3N4OS/c25-24(26,27)19-9-5-4-8-17(19)12-18(13-28)22(32)30-23-29-20-15-31(11-10-21(20)33-23)14-16-6-2-1-3-7-16/h1-9,12H,10-11,14-15H2,(H,29,30,32)/p+1/b18-12+
InChIKeyDQZMDEUHGYVGCF-LDADJPATSA-O
MW469.51 g/mol
LogP3.85
Rot. Bonds5

About (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2327851) has the molecular formula C24H20F3N4OS+ and a molecular weight of 469.51 g/mol. Its IUPAC name is (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2327851
Molecular FormulaC24H20F3N4OS+
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1nc2c(s1)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C24H19F3N4OS/c25-24(26,27)19-9-5-4-8-17(19)12-18(13-28)22(32)30-23-29-20-15-31(11-10-21(20)33-23)14-16-6-2-1-3-7-16/h1-9,12H,10-11,14-15H2,(H,29,30,32)/p+1/b18-12+
InChIKeyDQZMDEUHGYVGCF-LDADJPATSA-O
XLogP3.85
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 2327851) is (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1nc2c(s1)CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DQZMDEUHGYVGCF-LDADJPATSA-O. The full InChI is InChI=1S/C24H19F3N4OS/c25-24(26,27)19-9-5-4-8-17(19)12-18(13-28)22(32)30-23-29-20-15-31(11-10-21(20)33-23)14-16-6-2-1-3-7-16/h1-9,12H,10-11,14-15H2,(H,29,30,32)/p+1/b18-12+.
What are the key properties of (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 469.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-5-ium-2-yl)-2-cyano-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2327851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).