2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide

C22H23N5OS — CID 6411574

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-4-18(21(28)23-14(2)15-10-6-5-7-11-15)29-22-24-20-19(25-26-22)16-12-8-9-13-17(16)27(20)3/h5-14,18H,4H2,1-3H3,(H,23,28)
InChIKeyRXCNEWPQRWGDGV-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.26
Rot. Bonds6

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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide (PubChem CID 6411574) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
PubChem CID6411574
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide
SMILESCCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H23N5OS/c1-4-18(21(28)23-14(2)15-10-6-5-7-11-15)29-22-24-20-19(25-26-22)16-12-8-9-13-17(16)27(20)3/h5-14,18H,4H2,1-3H3,(H,23,28)
InChIKeyRXCNEWPQRWGDGV-UHFFFAOYSA-N
XLogP4.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide with MolForge

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Related Compounds

(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
CID 6410355
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 8554903
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-propan-2-ylpentanamide
CID 42737789
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 41168707
(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 41326992

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide (CID 6411574) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide is CCC(Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide?
The InChIKey is RXCNEWPQRWGDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-18(21(28)23-14(2)15-10-6-5-7-11-15)29-22-24-20-19(25-26-22)16-12-8-9-13-17(16)27(20)3/h5-14,18H,4H2,1-3H3,(H,23,28).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide has a molecular weight of 405.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 6411574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).