tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine

C36H44F2N6O5S2 — CID 159940465

About tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine

tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine (PubChem CID 159940465) has the molecular formula C36H44F2N6O5S2 and a molecular weight of 742.92 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine
• PubChem CID: 159940465
• Molecular Formula: C36H44F2N6O5S2
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.28
• IUPAC Name: tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine
• SMILES: CC(C)(C)OC(=O)CC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1.Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1
• InChI: InChI=1S/C23H30FN3O4S.C13H14FN3OS/c1-22(2,3)31-17(28)14-23(4,5)20(29)26-21-25-18(15-6-8-16(24)9-7-15)19(32-21)27-10-12-30-13-11-27;14-10-3-1-9(2-4-10)11-12(19-13(15)16-11)17-5-7-18-8-6-17/h6-9H,10-14H2,1-5H3,(H,25,26,29);1-4H,5-8H2,(H2,15,16)
• InChIKey: OAURJIUSUUGYPZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 132.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine?

The IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine (CID 159940465) is tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine.

What is the SMILES notation for tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine?

The canonical SMILES for tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine is CC(C)(C)OC(=O)CC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1.Nc1nc(-c2ccc(F)cc2)c(N2CCOCC2)s1.

What is the InChIKey of tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine?

The InChIKey is OAURJIUSUUGYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S.C13H14FN3OS/c1-22(2,3)31-17(28)14-23(4,5)20(29)26-21-25-18(15-6-8-16(24)9-7-15)19(32-21)27-10-12-30-13-11-27;14-10-3-1-9(2-4-10)11-12(19-13(15)16-11)17-5-7-18-8-6-17/h6-9H,10-14H2,1-5H3,(H,25,26,29);1-4H,5-8H2,(H2,15,16).

What are the key properties of tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine?

tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine has a molecular weight of 742.92 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]amino]-3,3-dimethyl-4-oxobutanoate;4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 159940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).