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

C18H18Cl2N4OS — CID 22396839

IUPAC2-(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
SMILESCc1csc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)n1
InChIInChI=1S/C18H18Cl2N4OS/c1-10-9-26-18(22-10)23-17(25)8-24-15-3-5-21-4-2-11(15)12-6-13(19)14(20)7-16(12)24/h6-7,9,21H,2-5,8H2,1H3,(H,22,23,25)
InChIKeyVIAWVUIEJLMUIH-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.04
Rot. Bonds3

About 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

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 (PubChem CID 22396839) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID22396839
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC Name2-(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
SMILESCc1csc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)n1
InChIInChI=1S/C18H18Cl2N4OS/c1-10-9-26-18(22-10)23-17(25)8-24-15-3-5-21-4-2-11(15)12-6-13(19)14(20)7-16(12)24/h6-7,9,21H,2-5,8H2,1H3,(H,22,23,25)
InChIKeyVIAWVUIEJLMUIH-UHFFFAOYSA-N
XLogP4.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 22396785
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7746542
2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119915081
2-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521752
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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 102683011
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4908224
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 81490149
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 26362628
2-(1-aminopropan-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 66219365
2-[3-(methylamino)piperidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 62547767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(NC(=O)Cn2c3c(c4cc(Cl)c(Cl)cc42)CCNCC3)n1.
What is the InChIKey of 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?
The InChIKey is VIAWVUIEJLMUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c1-10-9-26-18(22-10)23-17(25)8-24-15-3-5-21-4-2-11(15)12-6-13(19)14(20)7-16(12)24/h6-7,9,21H,2-5,8H2,1H3,(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 409.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22396839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).