(3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C110H100F9N25O12S2 — CID 159504546

About (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159504546) has the molecular formula C110H100F9N25O12S2 and a molecular weight of 2199.29 g/mol. Its IUPAC name is (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159504546
• Molecular Formula: C110H100F9N25O12S2
• Molecular Weight: 2199.29 g/mol
• Exact Mass: 2197.73
• IUPAC Name: (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: COC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.CO[C@@H](C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CCC3)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CCC[C@@H]2O)o1
• InChI: InChI=1S/C29H25F3N6O3.C29H29N7O3.2C26H23F3N6O3S/c30-29(31,32)18-14-21(34-20-11-6-12-22(20)39)25(33-15-18)27-37-38-28(41-27)36-26-23(40)13-17-9-4-5-10-19(17)24(35-26)16-7-2-1-3-8-16;37-24-17-20-9-4-5-12-22(20)25(19-7-2-1-3-8-19)30-26(24)31-29-33-32-28(39-29)23-18-36(21-10-6-11-21)34-27(23)35-13-15-38-16-14-35;1-14(13-37-2)30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15;1-14(37-2)13-30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h1-5,7-10,14-15,20,22,26,34,39H,6,11-13H2,(H,36,38);1-5,7-9,12,18,21,26H,6,10-11,13-17H2,(H,31,33);2*3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t20-,22+,26-;26-;14-,21-;14-,21+/m1110/s1
• InChIKey: LZUUUYIXZNSUCT-NNWMIWNQSA-N
• XLogP: 18.89
• TPSA: 465.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.29
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 159504546) is (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is COC[C@@H](C)Nc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.CO[C@@H](C)CNc1sc(C(F)(F)F)nc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(C3CCC3)nc2N2CCOCC2)o1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N[C@@H]2CCC[C@@H]2O)o1.

What is the InChIKey of (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is LZUUUYIXZNSUCT-NNWMIWNQSA-N. The full InChI is InChI=1S/C29H25F3N6O3.C29H29N7O3.2C26H23F3N6O3S/c30-29(31,32)18-14-21(34-20-11-6-12-22(20)39)25(33-15-18)27-37-38-28(41-27)36-26-23(40)13-17-9-4-5-10-19(17)24(35-26)16-7-2-1-3-8-16;37-24-17-20-9-4-5-12-22(20)25(19-7-2-1-3-8-19)30-26(24)31-29-33-32-28(39-29)23-18-36(21-10-6-11-21)34-27(23)35-13-15-38-16-14-35;1-14(13-37-2)30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15;1-14(37-2)13-30-23-20(32-24(39-23)26(27,28)29)22-34-35-25(38-22)33-21-18(36)12-16-10-6-7-11-17(16)19(31-21)15-8-4-3-5-9-15/h1-5,7-10,14-15,20,22,26,34,39H,6,11-13H2,(H,36,38);1-5,7-9,12,18,21,26H,6,10-11,13-17H2,(H,31,33);2*3-11,14,21,30H,12-13H2,1-2H3,(H,33,35)/t20-,22+,26-;26-;14-,21-;14-,21+/m1110/s1.

What are the key properties of (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 2199.29 g/mol, XLogP of 18.89, 28 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(1-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[3-[[(1R,2S)-2-hydroxycyclopentyl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2R)-1-methoxypropan-2-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[5-[[(2S)-2-methoxypropyl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159504546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).