(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide

C25H31F2N5O2S — CID 145452100

IUPAC(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)/C=C/c3cncnc3)CC1)C2
InChIInChI=1S/C25H31F2N5O2S/c1-25(26,27)16-34-24-31-21-15-32(11-9-22(21)35-24)10-8-18-2-4-19(5-3-18)14-30-23(33)7-6-20-12-28-17-29-13-20/h6-7,12-14,17-19H,2-5,8-11,15-16H2,1H3/b7-6+,30-14+
InChIKeyFKDBKFDHJTUJMR-KOSKJHKVSA-N
MW503.62 g/mol
LogP4.83
Rot. Bonds9

About (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide

(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide (PubChem CID 145452100) has the molecular formula C25H31F2N5O2S and a molecular weight of 503.62 g/mol. Its IUPAC name is (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide
PubChem CID145452100
Molecular FormulaC25H31F2N5O2S
Molecular Weight503.62 g/mol
Exact Mass503.22
IUPAC Name(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide
SMILESCC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)/C=C/c3cncnc3)CC1)C2
InChIInChI=1S/C25H31F2N5O2S/c1-25(26,27)16-34-24-31-21-15-32(11-9-22(21)35-24)10-8-18-2-4-19(5-3-18)14-30-23(33)7-6-20-12-28-17-29-13-20/h6-7,12-14,17-19H,2-5,8-11,15-16H2,1H3/b7-6+,30-14+
InChIKeyFKDBKFDHJTUJMR-KOSKJHKVSA-N
XLogP4.83
TPSA80.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-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)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide (CID 145452100) is (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(/C=N/C(=O)/C=C/c3cncnc3)CC1)C2.
What is the InChIKey of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide?
The InChIKey is FKDBKFDHJTUJMR-KOSKJHKVSA-N. The full InChI is InChI=1S/C25H31F2N5O2S/c1-25(26,27)16-34-24-31-21-15-32(11-9-22(21)35-24)10-8-18-2-4-19(5-3-18)14-30-23(33)7-6-20-12-28-17-29-13-20/h6-7,12-14,17-19H,2-5,8-11,15-16H2,1H3/b7-6+,30-14+.
What are the key properties of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide?
(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide has a molecular weight of 503.62 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 145452100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).