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

C29H29N7O3S — CID 145236557

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

3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236557) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145236557
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CC1(c2nc(-c3nnc(NC4N=C(c5ccccc5)c5ccccc5NC4=O)o3)c(N3CCOCC3)s2)CCC1
• InChI: InChI=1S/C29H29N7O3S/c1-29(12-7-13-29)27-32-22(26(40-27)36-14-16-38-17-15-36)25-34-35-28(39-25)33-23-24(37)30-20-11-6-5-10-19(20)21(31-23)18-8-3-2-4-9-18/h2-6,8-11,23H,7,12-17H2,1H3,(H,30,37)(H,33,35)
• InChIKey: KUZJWWHPHHNELR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236557) is 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-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-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC1(c2nc(-c3nnc(NC4N=C(c5ccccc5)c5ccccc5NC4=O)o3)c(N3CCOCC3)s2)CCC1.

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

The InChIKey is KUZJWWHPHHNELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-29(12-7-13-29)27-32-22(26(40-27)36-14-16-38-17-15-36)25-34-35-28(39-25)33-23-24(37)30-20-11-6-5-10-19(20)21(31-23)18-8-3-2-4-9-18/h2-6,8-11,23H,7,12-17H2,1H3,(H,30,37)(H,33,35).

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

3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 555.66 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(1-methylcyclobutyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).