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

C20H17ClN4O2S — CID 50761001

IUPACN-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)NCc1ccccc1Cl)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O2S/c1-2-15(18(26)23-10-12-6-3-4-8-14(12)21)25-11-24-16-13-7-5-9-22-19(13)28-17(16)20(25)27/h3-9,11,15H,2,10H2,1H3,(H,23,26)
InChIKeyVQZHUBHIXXHNBF-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.93
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (PubChem CID 50761001) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
PubChem CID50761001
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)NCc1ccccc1Cl)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O2S/c1-2-15(18(26)23-10-12-6-3-4-8-14(12)21)25-11-24-16-13-7-5-9-22-19(13)28-17(16)20(25)27/h3-9,11,15H,2,10H2,1H3,(H,23,26)
InChIKeyVQZHUBHIXXHNBF-UHFFFAOYSA-N
XLogP3.93
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (CID 50761001) is N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is CCC(C(=O)NCc1ccccc1Cl)n1cnc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The InChIKey is VQZHUBHIXXHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-2-15(18(26)23-10-12-6-3-4-8-14(12)21)25-11-24-16-13-7-5-9-22-19(13)28-17(16)20(25)27/h3-9,11,15H,2,10H2,1H3,(H,23,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide has a molecular weight of 412.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is sourced from PubChem (CID 50761001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).