5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C34H35N5O2S — CID 19055091

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19055091) has the molecular formula C34H35N5O2S and a molecular weight of 577.75 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19055091
• Molecular Formula: C34H35N5O2S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.25
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3nsc4ccccc34)CC1)C2c1ccccc1
• InChI: InChI=1S/C34H35N5O2S/c1-34(2)20-26-31(28(40)21-34)32(23-10-4-3-5-11-23)39(27-14-8-7-13-25(27)35-26)22-30(41)37-16-18-38(19-17-37)33-24-12-6-9-15-29(24)42-36-33/h3-15,32,35H,16-22H2,1-2H3
• InChIKey: HEIBPQHLJNEDIM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19055091) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCN(c3nsc4ccccc34)CC1)C2c1ccccc1.

What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is HEIBPQHLJNEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O2S/c1-34(2)20-26-31(28(40)21-34)32(23-10-4-3-5-11-23)39(27-14-8-7-13-25(27)35-26)22-30(41)37-16-18-38(19-17-37)33-24-12-6-9-15-29(24)42-36-33/h3-15,32,35H,16-22H2,1-2H3.

What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 577.75 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19055091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).