2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride

C18H20BrClN4OS — CID 22396947

IUPAC2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCNCC3)n1.Cl
InChIInChI=1S/C18H19BrN4OS.ClH/c1-11-10-25-18(21-11)22-16(24)9-23-15-6-8-20-7-5-12(15)13-3-2-4-14(19)17(13)23;/h2-4,10,20H,5-9H2,1H3,(H,21,22,24);1H
InChIKeyQVTFWOIXQCBQFT-UHFFFAOYSA-N
MW455.81 g/mol
LogP3.92
Rot. Bonds3

About 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride

2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 22396947) has the molecular formula C18H20BrClN4OS and a molecular weight of 455.81 g/mol. Its IUPAC name is 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
PubChem CID22396947
Molecular FormulaC18H20BrClN4OS
Molecular Weight455.81 g/mol
Exact Mass454.02
IUPAC Name2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCNCC3)n1.Cl
InChIInChI=1S/C18H19BrN4OS.ClH/c1-11-10-25-18(21-11)22-16(24)9-23-15-6-8-20-7-5-12(15)13-3-2-4-14(19)17(13)23;/h2-4,10,20H,5-9H2,1H3,(H,21,22,24);1H
InChIKeyQVTFWOIXQCBQFT-UHFFFAOYSA-N
XLogP3.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.81
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride with MolForge

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Related Compounds

tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396948
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 22396839
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7746542
2-(2-bromophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17361677
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51185664
2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119915081
2-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 115281581
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521752
2-(4-bromophenyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 798801
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 18129861
2-(1-benzofuran-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110463883

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride (CID 22396947) is 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride is Cc1csc(NC(=O)Cn2c3c(c4cccc(Br)c42)CCNCC3)n1.Cl.
What is the InChIKey of 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The InChIKey is QVTFWOIXQCBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS.ClH/c1-11-10-25-18(21-11)22-16(24)9-23-15-6-8-20-7-5-12(15)13-3-2-4-14(19)17(13)23;/h2-4,10,20H,5-9H2,1H3,(H,21,22,24);1H.
What are the key properties of 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 455.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 22396947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).