5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

C23H26N4OS — CID 10669085

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIInChI=1S/C23H26N4OS/c1-23(2)18-15-16(7-8-19(18)24-22(23)28)9-10-26-11-13-27(14-12-26)21-17-5-3-4-6-20(17)29-25-21/h3-8,15H,9-14H2,1-2H3,(H,24,28)
InChIKeyXAQMBDNBRBOPIO-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.89
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 10669085) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID10669085
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIInChI=1S/C23H26N4OS/c1-23(2)18-15-16(7-8-19(18)24-22(23)28)9-10-26-11-13-27(14-12-26)21-17-5-3-4-6-20(17)29-25-21/h3-8,15H,9-14H2,1-2H3,(H,24,28)
InChIKeyXAQMBDNBRBOPIO-UHFFFAOYSA-N
XLogP3.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 10669085) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is XAQMBDNBRBOPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-23(2)18-15-16(7-8-19(18)24-22(23)28)9-10-26-11-13-27(14-12-26)21-17-5-3-4-6-20(17)29-25-21/h3-8,15H,9-14H2,1-2H3,(H,24,28).
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 406.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 10669085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).