(6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one

C54H46F6N12O6S2 — CID 158659199

About (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one

(6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one (PubChem CID 158659199) has the molecular formula C54H46F6N12O6S2 and a molecular weight of 1137.16 g/mol. Its IUPAC name is (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one.

Molecular Properties

• Compound Name: (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one
• PubChem CID: 158659199
• Molecular Formula: C54H46F6N12O6S2
• Molecular Weight: 1137.16 g/mol
• Exact Mass: 1136.30
• IUPAC Name: (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one
• SMILES: Cc1cc2c(s1)CC(=O)[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1.Cc1cc2c(s1)CC(=O)[C@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1
• InChI: InChI=1S/2C27H23F3N6O3S/c2*1-15-11-18-21(40-15)13-20(37)24(32-22(18)16-5-3-2-4-6-16)33-26-35-34-25(39-26)23-19(36-7-9-38-10-8-36)12-17(14-31-23)27(28,29)30/h2*2-6,11-12,14,24H,7-10,13H2,1H3,(H,33,35)/t2*24-/m10/s1
• InChIKey: ICNPURBAVGCVRY-STCDVQFJSA-N
• XLogP: 9.52
• TPSA: 211.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.16
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one?

The IUPAC name of (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one (CID 158659199) is (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one.

What is the SMILES notation for (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one?

The canonical SMILES for (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one is Cc1cc2c(s1)CC(=O)[C@@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1.Cc1cc2c(s1)CC(=O)[C@H](Nc1nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o1)N=C2c1ccccc1.

What is the InChIKey of (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one?

The InChIKey is ICNPURBAVGCVRY-STCDVQFJSA-N. The full InChI is InChI=1S/2C27H23F3N6O3S/c2*1-15-11-18-21(40-15)13-20(37)24(32-22(18)16-5-3-2-4-6-16)33-26-35-34-25(39-26)23-19(36-7-9-38-10-8-36)12-17(14-31-23)27(28,29)30/h2*2-6,11-12,14,24H,7-10,13H2,1H3,(H,33,35)/t2*24-/m10/s1.

What are the key properties of (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one?

(6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one has a molecular weight of 1137.16 g/mol, XLogP of 9.52, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one;(6R)-2-methyl-6-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-4-phenyl-6,8-dihydrothieno[3,2-c]azepin-7-one is sourced from PubChem (CID 158659199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).