N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide

C21H27N5OS — CID 3216496

IUPACN-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)N(C)C3CCCCC3)nc1n2C
InChIInChI=1S/C21H27N5OS/c1-4-14-10-11-17-16(12-14)19-20(26(17)3)22-21(24-23-19)28-13-18(27)25(2)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3
InChIKeyADKHFHSLYIQHJQ-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.96
Rot. Bonds5

About N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide

N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 3216496) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID3216496
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)N(C)C3CCCCC3)nc1n2C
InChIInChI=1S/C21H27N5OS/c1-4-14-10-11-17-16(12-14)19-20(26(17)3)22-21(24-23-19)28-13-18(27)25(2)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3
InChIKeyADKHFHSLYIQHJQ-UHFFFAOYSA-N
XLogP3.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-N-methyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3153155
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3216497
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375
N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3216529
N-cyclohexyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813365
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6964362
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2687171
N-cyclohexyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 39075427

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide (CID 3216496) is N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide is CCc1ccc2c(c1)c1nnc(SCC(=O)N(C)C3CCCCC3)nc1n2C.
What is the InChIKey of N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is ADKHFHSLYIQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-4-14-10-11-17-16(12-14)19-20(26(17)3)22-21(24-23-19)28-13-18(27)25(2)15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3.
What are the key properties of N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 397.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 3216496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).