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

C34H34ClN5O2S — CID 19056112

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056112) has the molecular formula C34H34ClN5O2S and a molecular weight of 612.20 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-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]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 19056112
• Molecular Formula: C34H34ClN5O2S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.21
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-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)C2c1ccccc1Cl
• InChI: InChI=1S/C34H34ClN5O2S/c1-34(2)19-26-31(28(41)20-34)32(22-9-3-5-11-24(22)35)40(27-13-7-6-12-25(27)36-26)21-30(42)38-15-17-39(18-16-38)33-23-10-4-8-14-29(23)43-37-33/h3-14,32,36H,15-21H2,1-2H3
• InChIKey: KVCBULZLLYNIKE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	6.91
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]-6-(2-chlorophenyl)-9,9-dimethyl-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]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056112) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-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]-6-(2-chlorophenyl)-9,9-dimethyl-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]-6-(2-chlorophenyl)-9,9-dimethyl-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)C2c1ccccc1Cl.

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

The InChIKey is KVCBULZLLYNIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O2S/c1-34(2)19-26-31(28(41)20-34)32(22-9-3-5-11-24(22)35)40(27-13-7-6-12-25(27)36-26)21-30(42)38-15-17-39(18-16-38)33-23-10-4-8-14-29(23)43-37-33/h3-14,32,36H,15-21H2,1-2H3.

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

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 612.20 g/mol, XLogP of 6.91, 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]-6-(2-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).