N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C23H24N6O2S — CID 2944948

IUPACN-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21
InChIInChI=1S/C23H24N6O2S/c1-3-4-13-29-19-8-6-5-7-18(19)21-22(29)26-23(28-27-21)32-14-20(31)25-17-11-9-16(10-12-17)24-15(2)30/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyMDSZUHOJNMNHJP-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.47
Rot. Bonds8

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

N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 2944948) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID2944948
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21
InChIInChI=1S/C23H24N6O2S/c1-3-4-13-29-19-8-6-5-7-18(19)21-22(29)26-23(28-27-21)32-14-20(31)25-17-11-9-16(10-12-17)24-15(2)30/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyMDSZUHOJNMNHJP-UHFFFAOYSA-N
XLogP4.47
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 2944948) is N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is MDSZUHOJNMNHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-4-13-29-19-8-6-5-7-18(19)21-22(29)26-23(28-27-21)32-14-20(31)25-17-11-9-16(10-12-17)24-15(2)30/h5-12H,3-4,13-14H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(5-butyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2944948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).