[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate

C30H38ClN5O3S — CID 135224897

About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate (PubChem CID 135224897) has the molecular formula C30H38ClN5O3S and a molecular weight of 584.19 g/mol. Its IUPAC name is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate.

Molecular Properties

• Compound Name: [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate
• PubChem CID: 135224897
• Molecular Formula: C30H38ClN5O3S
• Molecular Weight: 584.19 g/mol
• Exact Mass: 583.24
• IUPAC Name: [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate
• SMILES: CC(C)CC(C)(C)NC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
• InChI: InChI=1S/C30H38ClN5O3S/c1-20(2)18-30(3,4)32-29(38)39-19-36-25-17-24(31)21(15-22(25)16-27(36)37)9-10-34-11-13-35(14-12-34)28-23-7-5-6-8-26(23)40-33-28/h5-8,15,17,20H,9-14,16,18-19H2,1-4H3,(H,32,38)
• InChIKey: SVSKHDWJQWNTQE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	5.71
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]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate?

The IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate (CID 135224897) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate.

What is the SMILES notation for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate?

The canonical SMILES for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate is CC(C)CC(C)(C)NC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21.

What is the InChIKey of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate?

The InChIKey is SVSKHDWJQWNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3S/c1-20(2)18-30(3,4)32-29(38)39-19-36-25-17-24(31)21(15-22(25)16-27(36)37)9-10-34-11-13-35(14-12-34)28-23-7-5-6-8-26(23)40-33-28/h5-8,15,17,20H,9-14,16,18-19H2,1-4H3,(H,32,38).

What are the key properties of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate?

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate has a molecular weight of 584.19 g/mol, XLogP of 5.71, 9 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]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(2,4-dimethylpentan-2-yl)carbamate is sourced from PubChem (CID 135224897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).