3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H25N7O5S — CID 145236467

About 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236467) has the molecular formula C27H25N7O5S and a molecular weight of 559.61 g/mol. Its IUPAC name is 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145236467
• Molecular Formula: C27H25N7O5S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CS(=O)(=O)c1cnc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)c1
• InChI: InChI=1S/C27H25N7O5S/c1-40(36,37)18-15-21(34-11-13-38-14-12-34)23(28-16-18)26-32-33-27(39-26)31-24-25(35)29-20-10-6-5-9-19(20)22(30-24)17-7-3-2-4-8-17/h2-10,15-16,24H,11-14H2,1H3,(H,29,35)(H,31,33)
• InChIKey: AITFOOYWBMQFPO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 151.91 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	559.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236467) is 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CS(=O)(=O)c1cnc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)c1.

What is the InChIKey of 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is AITFOOYWBMQFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5S/c1-40(36,37)18-15-21(34-11-13-38-14-12-34)23(28-16-18)26-32-33-27(39-26)31-24-25(35)29-20-10-6-5-9-19(20)22(30-24)17-7-3-2-4-8-17/h2-10,15-16,24H,11-14H2,1H3,(H,29,35)(H,31,33).

What are the key properties of 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 559.61 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5-methylsulfonyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).