3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

C118H98F18N16O22S — CID 158006075

About 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one

3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (PubChem CID 158006075) has the molecular formula C118H98F18N16O22S and a molecular weight of 2466.20 g/mol. Its IUPAC name is 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
• PubChem CID: 158006075
• Molecular Formula: C118H98F18N16O22S
• Molecular Weight: 2466.20 g/mol
• Exact Mass: 2464.65
• IUPAC Name: 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
• SMILES: C=C(CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)N(C)C.CS(=O)(=O)N1CC[C@@H](Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.C[C@@H]1CCCN1C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.C[C@H]1CCCN1C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccccn1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cnccn1
• InChI: InChI=1S/2C20H18F3N3O4.C20H19F3N2O5S.C20H13F3N2O3.C19H12F3N3O3.C19H18F3N3O3/c2*1-12-3-2-10-25(12)17(27)11-26-18-16(29-19(26)28)9-8-15(24-18)13-4-6-14(7-5-13)30-20(21,22)23;1-31(27,28)24-9-8-13(11-24)12-25-17-10-15(4-7-18(17)29-19(25)26)14-2-5-16(6-3-14)30-20(21,22)23;21-20(22,23)28-16-7-4-13(5-8-16)14-6-9-18-17(11-14)25(19(26)27-18)12-15-3-1-2-10-24-15;20-19(21,22)28-15-4-1-12(2-5-15)13-3-6-17-16(9-13)25(18(26)27-17)11-14-10-23-7-8-24-14;1-12(24(2)3)10-11-25-17-16(27-18(25)26)9-8-15(23-17)13-4-6-14(7-5-13)28-19(20,21)22/h2*4-9,12H,2-3,10-11H2,1H3;2-7,10,13H,8-9,11-12H2,1H3;1-11H,12H2;1-10H,11H2;4-9H,1,10-11H2,2-3H3/t2*12-;13-;;;/m101.../s1
• InChIKey: FEHSDODPZXHBHK-AFHXMJHCSA-N
• XLogP: 23.20
• TPSA: 424.80 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2466.20
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one (CID 158006075) is 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is C=C(CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21)N(C)C.CS(=O)(=O)N1CC[C@@H](Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)C1.C[C@@H]1CCCN1C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.C[C@H]1CCCN1C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1ccccn1.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2n1Cc1cnccn1.

What is the InChIKey of 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

The InChIKey is FEHSDODPZXHBHK-AFHXMJHCSA-N. The full InChI is InChI=1S/2C20H18F3N3O4.C20H19F3N2O5S.C20H13F3N2O3.C19H12F3N3O3.C19H18F3N3O3/c2*1-12-3-2-10-25(12)17(27)11-26-18-16(29-19(26)28)9-8-15(24-18)13-4-6-14(7-5-13)30-20(21,22)23;1-31(27,28)24-9-8-13(11-24)12-25-17-10-15(4-7-18(17)29-19(25)26)14-2-5-16(6-3-14)30-20(21,22)23;21-20(22,23)28-16-7-4-13(5-8-16)14-6-9-18-17(11-14)25(19(26)27-18)12-15-3-1-2-10-24-15;20-19(21,22)28-15-4-1-12(2-5-15)13-3-6-17-16(9-13)25(18(26)27-17)11-14-10-23-7-8-24-14;1-12(24(2)3)10-11-25-17-16(27-18(25)26)9-8-15(23-17)13-4-6-14(7-5-13)28-19(20,21)22/h2*4-9,12H,2-3,10-11H2,1H3;2-7,10,13H,8-9,11-12H2,1H3;1-11H,12H2;1-10H,11H2;4-9H,1,10-11H2,2-3H3/t2*12-;13-;;;/m101.../s1.

What are the key properties of 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one?

3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one has a molecular weight of 2466.20 g/mol, XLogP of 23.20, 27 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)but-3-enyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyrazin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 158006075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).