2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide

C17H18N6OS — CID 23886100

IUPAC2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide
SMILESCCC(Sc1ncnc(N)n1)C(=O)Nc1cc(C)nc2ccccc12
InChIInChI=1S/C17H18N6OS/c1-3-14(25-17-20-9-19-16(18)23-17)15(24)22-13-8-10(2)21-12-7-5-4-6-11(12)13/h4-9,14H,3H2,1-2H3,(H,21,22,24)(H2,18,19,20,23)
InChIKeyJKAVXBUUQUPNAK-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.82
Rot. Bonds5

About 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide (PubChem CID 23886100) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide.

Molecular Properties

Compound Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide
PubChem CID23886100
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide
SMILESCCC(Sc1ncnc(N)n1)C(=O)Nc1cc(C)nc2ccccc12
InChIInChI=1S/C17H18N6OS/c1-3-14(25-17-20-9-19-16(18)23-17)15(24)22-13-8-10(2)21-12-7-5-4-6-11(12)13/h4-9,14H,3H2,1-2H3,(H,21,22,24)(H2,18,19,20,23)
InChIKeyJKAVXBUUQUPNAK-UHFFFAOYSA-N
XLogP2.82
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide?
The IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide (CID 23886100) is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide.
What is the SMILES notation for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide?
The canonical SMILES for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide is CCC(Sc1ncnc(N)n1)C(=O)Nc1cc(C)nc2ccccc12.
What is the InChIKey of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide?
The InChIKey is JKAVXBUUQUPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-3-14(25-17-20-9-19-16(18)23-17)15(24)22-13-8-10(2)21-12-7-5-4-6-11(12)13/h4-9,14H,3H2,1-2H3,(H,21,22,24)(H2,18,19,20,23).
What are the key properties of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide?
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide has a molecular weight of 354.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide is sourced from PubChem (CID 23886100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).