N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

C21H20N4O2S — CID 22553541

IUPACN-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCSc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C21H20N4O2S/c1-28-16-7-2-6-15(14-16)23-19(26)10-5-13-25-20-17(8-3-11-22-20)24-12-4-9-18(24)21(25)27/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,23,26)
InChIKeyBXTYSAHAUFQCEP-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.79
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 22553541) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID22553541
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCSc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C21H20N4O2S/c1-28-16-7-2-6-15(14-16)23-19(26)10-5-13-25-20-17(8-3-11-22-20)24-12-4-9-18(24)21(25)27/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,23,26)
InChIKeyBXTYSAHAUFQCEP-UHFFFAOYSA-N
XLogP3.79
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 22553541) is N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is CSc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is BXTYSAHAUFQCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-28-16-7-2-6-15(14-16)23-19(26)10-5-13-25-20-17(8-3-11-22-20)24-12-4-9-18(24)21(25)27/h2-4,6-9,11-12,14H,5,10,13H2,1H3,(H,23,26).
What are the key properties of N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 392.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 22553541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).