4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

C26H27FN4O4S — CID 25052258

IUPAC4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(F)cc3)sc2C1
InChIInChI=1S/C26H27FN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
InChIKeyUEIARMLOQWWNKU-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.57
Rot. Bonds8

About 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid

4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (PubChem CID 25052258) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
PubChem CID25052258
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid
SMILESCC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(F)cc3)sc2C1
InChIInChI=1S/C26H27FN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
InChIKeyUEIARMLOQWWNKU-UHFFFAOYSA-N
XLogP4.57
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid 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 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid (CID 25052258) is 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(F)cc3)sc2C1.
What is the InChIKey of 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
The InChIKey is UEIARMLOQWWNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35).
What are the key properties of 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid?
4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoroanilino)-3-oxopropyl]-3-[(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 25052258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).