1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea

C22H27FN4O3S — CID 146652758

IUPAC1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea
SMILESCCN(CC1CCOCC1)C(=O)Nc1nc2c(OC)ncc(C3=CC=CC(F)C3)c2s1
InChIInChI=1S/C22H27FN4O3S/c1-3-27(13-14-7-9-30-10-8-14)22(28)26-21-25-18-19(31-21)17(12-24-20(18)29-2)15-5-4-6-16(23)11-15/h4-6,12,14,16H,3,7-11,13H2,1-2H3,(H,25,26,28)
InChIKeyPVMJEJOYRGTZDT-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.66
Rot. Bonds6

About 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea

1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea (PubChem CID 146652758) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea
PubChem CID146652758
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea
SMILESCCN(CC1CCOCC1)C(=O)Nc1nc2c(OC)ncc(C3=CC=CC(F)C3)c2s1
InChIInChI=1S/C22H27FN4O3S/c1-3-27(13-14-7-9-30-10-8-14)22(28)26-21-25-18-19(31-21)17(12-24-20(18)29-2)15-5-4-6-16(23)11-15/h4-6,12,14,16H,3,7-11,13H2,1-2H3,(H,25,26,28)
InChIKeyPVMJEJOYRGTZDT-UHFFFAOYSA-N
XLogP4.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea 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 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea (CID 146652758) is 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea is CCN(CC1CCOCC1)C(=O)Nc1nc2c(OC)ncc(C3=CC=CC(F)C3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea?
The InChIKey is PVMJEJOYRGTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-3-27(13-14-7-9-30-10-8-14)22(28)26-21-25-18-19(31-21)17(12-24-20(18)29-2)15-5-4-6-16(23)11-15/h4-6,12,14,16H,3,7-11,13H2,1-2H3,(H,25,26,28).
What are the key properties of 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea?
1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea has a molecular weight of 446.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-1-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 146652758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).