(3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C124H102ClF3N26O13S5 — CID 158964349

About (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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 158964349) has the molecular formula C124H102ClF3N26O13S5 and a molecular weight of 2417.13 g/mol. Its IUPAC name is (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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: 158964349
• Molecular Formula: C124H102ClF3N26O13S5
• Molecular Weight: 2417.13 g/mol
• Exact Mass: 2414.64
• IUPAC Name: (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(C2=CCOCC2)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(C2CCOCC2)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(Cl)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cs1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCOCC2)o1
• InChI: InChI=1S/C27H25N5O3S.C27H23N5O3S.C26H21F3N6O3S.C22H16ClN5O2S.C22H17N5O2S/c2*1-16-28-23(24(36-16)18-11-13-34-14-12-18)26-31-32-27(35-26)30-25-21(33)15-19-9-5-6-10-20(19)22(29-25)17-7-3-2-4-8-17;27-26(28,29)24-31-20(23(39-24)35-10-12-37-13-11-35)22-33-34-25(38-22)32-21-18(36)14-16-8-4-5-9-17(16)19(30-21)15-6-2-1-3-7-15;1-12-24-18(19(23)31-12)21-27-28-22(30-21)26-20-16(29)11-14-9-5-6-10-15(14)17(25-20)13-7-3-2-4-8-13;1-13-23-17(12-30-13)21-26-27-22(29-21)25-20-18(28)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,18,25H,11-15H2,1H3,(H,30,32);2-11,25H,12-15H2,1H3,(H,30,32);1-9,21H,10-14H2,(H,32,34);2-10,20H,11H2,1H3,(H,26,28);2-10,12,20H,11H2,1H3,(H,25,27)/t2*25-;21-;2*20-/m11111/s1
• InChIKey: JMZVBABYMLPWQG-JCUCWLQBSA-N
• XLogP: 22.41
• TPSA: 497.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2417.13
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158964349) is (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(C2=CCOCC2)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(C2CCOCC2)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(Cl)s1.Cc1nc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cs1.O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C(F)(F)F)sc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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 JMZVBABYMLPWQG-JCUCWLQBSA-N. The full InChI is InChI=1S/C27H25N5O3S.C27H23N5O3S.C26H21F3N6O3S.C22H16ClN5O2S.C22H17N5O2S/c2*1-16-28-23(24(36-16)18-11-13-34-14-12-18)26-31-32-27(35-26)30-25-21(33)15-19-9-5-6-10-20(19)22(29-25)17-7-3-2-4-8-17;27-26(28,29)24-31-20(23(39-24)35-10-12-37-13-11-35)22-33-34-25(38-22)32-21-18(36)14-16-8-4-5-9-17(16)19(30-21)15-6-2-1-3-7-15;1-12-24-18(19(23)31-12)21-27-28-22(30-21)26-20-16(29)11-14-9-5-6-10-15(14)17(25-20)13-7-3-2-4-8-13;1-13-23-17(12-30-13)21-26-27-22(29-21)25-20-18(28)11-15-9-5-6-10-16(15)19(24-20)14-7-3-2-4-8-14/h2-10,18,25H,11-15H2,1H3,(H,30,32);2-11,25H,12-15H2,1H3,(H,30,32);1-9,21H,10-14H2,(H,32,34);2-10,20H,11H2,1H3,(H,26,28);2-10,12,20H,11H2,1H3,(H,25,27)/t2*25-;21-;2*20-/m11111/s1.

What are the key properties of (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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 2417.13 g/mol, XLogP of 22.41, 23 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(5-chloro-2-methyl-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-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-[2-methyl-5-(oxan-4-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one;(3S)-3-[[5-(2-methyl-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-morpholin-4-yl-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 158964349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).