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

C27H33ClN6OS — CID 42737717

IUPAC2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H33ClN6OS/c1-4-33(5-2)15-9-10-19(3)29-24(35)18-36-27-30-26-25(31-32-27)22-13-6-7-14-23(22)34(26)17-20-11-8-12-21(28)16-20/h6-8,11-14,16,19H,4-5,9-10,15,17-18H2,1-3H3,(H,29,35)
InChIKeyASAHHYNZNYYPHU-UHFFFAOYSA-N
MW525.12 g/mol
LogP5.40
Rot. Bonds12

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

2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide (PubChem CID 42737717) has the molecular formula C27H33ClN6OS and a molecular weight of 525.12 g/mol. Its IUPAC name is 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide
PubChem CID42737717
Molecular FormulaC27H33ClN6OS
Molecular Weight525.12 g/mol
Exact Mass524.21
IUPAC Name2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H33ClN6OS/c1-4-33(5-2)15-9-10-19(3)29-24(35)18-36-27-30-26-25(31-32-27)22-13-6-7-14-23(22)34(26)17-20-11-8-12-21(28)16-20/h6-8,11-14,16,19H,4-5,9-10,15,17-18H2,1-3H3,(H,29,35)
InChIKeyASAHHYNZNYYPHU-UHFFFAOYSA-N
XLogP5.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 42737587
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
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-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737720
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide?
The IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide (CID 42737717) is 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide is CCN(CC)CCCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1.
What is the InChIKey of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide?
The InChIKey is ASAHHYNZNYYPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6OS/c1-4-33(5-2)15-9-10-19(3)29-24(35)18-36-27-30-26-25(31-32-27)22-13-6-7-14-23(22)34(26)17-20-11-8-12-21(28)16-20/h6-8,11-14,16,19H,4-5,9-10,15,17-18H2,1-3H3,(H,29,35).
What are the key properties of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide?
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide has a molecular weight of 525.12 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide is sourced from PubChem (CID 42737717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).