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

C24H24FN5OS — CID 42737609

IUPACN-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1
InChIInChI=1S/C24H24FN5OS/c25-17-12-10-16(11-13-17)14-30-20-9-5-4-8-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,31)
InChIKeyKBDVJKOIJAPXAQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.71
Rot. Bonds6

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

N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 42737609) has the molecular formula C24H24FN5OS and a molecular weight of 449.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
PubChem CID42737609
Molecular FormulaC24H24FN5OS
Molecular Weight449.56 g/mol
Exact Mass449.17
IUPAC NameN-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1
InChIInChI=1S/C24H24FN5OS/c25-17-12-10-16(11-13-17)14-30-20-9-5-4-8-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,31)
InChIKeyKBDVJKOIJAPXAQ-UHFFFAOYSA-N
XLogP4.71
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42739193
N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204
N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737955
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-cyclopentyl-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 6502325
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762459

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 42737609) is N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The InChIKey is KBDVJKOIJAPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5OS/c25-17-12-10-16(11-13-17)14-30-20-9-5-4-8-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,31).
What are the key properties of N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42737609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).