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

C29H36ClN5O3S — CID 70207322

IUPAC[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(C)NC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
InChIInChI=1S/C29H36ClN5O3S/c1-19(2)14-20(3)31-29(37)38-18-35-25-17-24(30)21(15-22(25)16-27(35)36)8-9-33-10-12-34(13-11-33)28-23-6-4-5-7-26(23)39-32-28/h4-7,15,17,19-20H,8-14,16,18H2,1-3H3,(H,31,37)
InChIKeyBGWRNMAJGBELLF-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.32
Rot. Bonds9

About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(4-methylpentan-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-(4-methylpentan-2-yl)carbamate (PubChem CID 70207322) has the molecular formula C29H36ClN5O3S and a molecular weight of 570.16 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-(4-methylpentan-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-(4-methylpentan-2-yl)carbamate
PubChem CID70207322
Molecular FormulaC29H36ClN5O3S
Molecular Weight570.16 g/mol
Exact Mass569.22
IUPAC Name[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(C)NC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
InChIInChI=1S/C29H36ClN5O3S/c1-19(2)14-20(3)31-29(37)38-18-35-25-17-24(30)21(15-22(25)16-27(35)36)8-9-33-10-12-34(13-11-33)28-23-6-4-5-7-26(23)39-32-28/h4-7,15,17,19-20H,8-14,16,18H2,1-3H3,(H,31,37)
InChIKeyBGWRNMAJGBELLF-UHFFFAOYSA-N
XLogP5.32
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(4-methylpentan-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-(4-methylpentan-2-yl)carbamate (CID 70207322) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl N-(4-methylpentan-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-(4-methylpentan-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-(4-methylpentan-2-yl)carbamate is CC(C)CC(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-(4-methylpentan-2-yl)carbamate?
The InChIKey is BGWRNMAJGBELLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3S/c1-19(2)14-20(3)31-29(37)38-18-35-25-17-24(30)21(15-22(25)16-27(35)36)8-9-33-10-12-34(13-11-33)28-23-6-4-5-7-26(23)39-32-28/h4-7,15,17,19-20H,8-14,16,18H2,1-3H3,(H,31,37).
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-(4-methylpentan-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-(4-methylpentan-2-yl)carbamate has a molecular weight of 570.16 g/mol, XLogP of 5.32, 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-(4-methylpentan-2-yl)carbamate is sourced from PubChem (CID 70207322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).