2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine

C54H63BrN10O4S2 — CID 158563596

IUPAC2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CBr)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCN(C)CC4)sc3C)ccc21
InChIInChI=1S/C27H31N5O2S.C22H20BrN3O2S.C5H12N2/c1-18-6-4-5-7-22(18)26(34)32-11-10-20-16-21(8-9-23(20)32)25-19(2)35-27(29-25)28-24(33)17-31-14-12-30(3)13-15-31;1-13-5-3-4-6-17(13)21(28)26-10-9-15-11-16(7-8-18(15)26)20-14(2)29-22(25-20)24-19(27)12-23;1-7-4-2-6-3-5-7/h4-9,16H,10-15,17H2,1-3H3,(H,28,29,33);3-8,11H,9-10,12H2,1-2H3,(H,24,25,27);6H,2-5H2,1H3
InChIKeyHREPVFHVFKDTSG-UHFFFAOYSA-N
MW1060.20 g/mol
LogP8.30
Rot. Bonds9

About 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine

2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine (PubChem CID 158563596) has the molecular formula C54H63BrN10O4S2 and a molecular weight of 1060.20 g/mol. Its IUPAC name is 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine.

Molecular Properties

Compound Name2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
PubChem CID158563596
Molecular FormulaC54H63BrN10O4S2
Molecular Weight1060.20 g/mol
Exact Mass1058.37
IUPAC Name2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CBr)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCN(C)CC4)sc3C)ccc21
InChIInChI=1S/C27H31N5O2S.C22H20BrN3O2S.C5H12N2/c1-18-6-4-5-7-22(18)26(34)32-11-10-20-16-21(8-9-23(20)32)25-19(2)35-27(29-25)28-24(33)17-31-14-12-30(3)13-15-31;1-13-5-3-4-6-17(13)21(28)26-10-9-15-11-16(7-8-18(15)26)20-14(2)29-22(25-20)24-19(27)12-23;1-7-4-2-6-3-5-7/h4-9,16H,10-15,17H2,1-3H3,(H,28,29,33);3-8,11H,9-10,12H2,1-2H3,(H,24,25,27);6H,2-5H2,1H3
InChIKeyHREPVFHVFKDTSG-UHFFFAOYSA-N
XLogP8.30
TPSA146.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.20
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine with MolForge

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Related Compounds

N-{4-[1-(4-Fluoro-benzoyl)-2,3-dihydro-1H-indol-5-yl]-5-methyl-thiazol-2-yl}-2-pyrrolidin-1-yl-acetamide
CID 1383834
N-{4-[1-(3-Methyl-benzoyl)-2,3-dihydro-1H-indol-5-yl]-thiazol-2-yl}-2-pyrrolidin-1-yl-acetamide
CID 1450534
N-{5-Methyl-4-[1-(3-methyl-benzoyl)-2,3-dihydro-1H-indol-5-yl]-thiazol-2-yl}-2-pyrrolidin-1-yl-acetamide
CID 1450536
N-{4-[1-(3-Fluoro-benzoyl)-2,3-dihydro-1H-indol-5-yl]-5-methyl-thiazol-2-yl}-2-pyrrolidin-1-yl-acetamide
CID 3231867
N-{4-[1-(2-Methyl-benzoyl)-2,3-dihydro-1H-indol-5-yl]-thiazol-2-yl}-2-pyrrolidin-1-yl-acetamide
CID 1383835
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 72187536
2-(3,4-dimethylphenyl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 72187551
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 72187558
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 1450583
2-cyclohexyl-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 72187556
N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 3231865
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-[1-(3-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 3231877

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine?
The IUPAC name of 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine (CID 158563596) is 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine.
What is the SMILES notation for 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine?
The canonical SMILES for 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine is CN1CCNCC1.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CBr)sc3C)ccc21.Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)CN4CCN(C)CC4)sc3C)ccc21.
What is the InChIKey of 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine?
The InChIKey is HREPVFHVFKDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S.C22H20BrN3O2S.C5H12N2/c1-18-6-4-5-7-22(18)26(34)32-11-10-20-16-21(8-9-23(20)32)25-19(2)35-27(29-25)28-24(33)17-31-14-12-30(3)13-15-31;1-13-5-3-4-6-17(13)21(28)26-10-9-15-11-16(7-8-18(15)26)20-14(2)29-22(25-20)24-19(27)12-23;1-7-4-2-6-3-5-7/h4-9,16H,10-15,17H2,1-3H3,(H,28,29,33);3-8,11H,9-10,12H2,1-2H3,(H,24,25,27);6H,2-5H2,1H3.
What are the key properties of 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine?
2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine has a molecular weight of 1060.20 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide;N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine is sourced from PubChem (CID 158563596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).