(3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H28N6O4S — CID 146807945

About (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-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-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 146807945) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 146807945
• Molecular Formula: C29H28N6O4S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.19
• IUPAC Name: (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(O)CCC3)sc2N2CCOCC2)o1
• InChI: InChI=1S/C29H28N6O4S/c36-21-17-19-9-4-5-10-20(19)22(18-7-2-1-3-8-18)30-24(21)32-28-34-33-25(39-28)23-26(35-13-15-38-16-14-35)40-27(31-23)29(37)11-6-12-29/h1-5,7-10,24,37H,6,11-17H2,(H,32,34)/t24-/m1/s1
• InChIKey: RZMHQTVFTHWOAO-XMMPIXPASA-N
• XLogP: 3.80
• TPSA: 125.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 146807945) is (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(C3(O)CCC3)sc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is RZMHQTVFTHWOAO-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28N6O4S/c36-21-17-19-9-4-5-10-20(19)22(18-7-2-1-3-8-18)30-24(21)32-28-34-33-25(39-28)23-26(35-13-15-38-16-14-35)40-27(31-23)29(37)11-6-12-29/h1-5,7-10,24,37H,6,11-17H2,(H,32,34)/t24-/m1/s1.

What are the key properties of (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-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-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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 556.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-(1-hydroxycyclobutyl)-5-morpholin-4-yl-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 146807945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).