N-(3-chloro-2-methylphenyl)-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 50760936

IUPACN-(3-chloro-2-methylphenyl)-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)Nc1cccc(Cl)c1C)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O2S/c1-3-15(18(26)24-14-8-4-7-13(21)11(14)2)25-10-23-16-12-6-5-9-22-19(12)28-17(16)20(25)27/h4-10,15H,3H2,1-2H3,(H,24,26)
InChIKeyLRDKRPNKORWNRY-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.56
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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 50760936) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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 CID50760936
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-(3-chloro-2-methylphenyl)-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)Nc1cccc(Cl)c1C)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H17ClN4O2S/c1-3-15(18(26)24-14-8-4-7-13(21)11(14)2)25-10-23-16-12-6-5-9-22-19(12)28-17(16)20(25)27/h4-10,15H,3H2,1-2H3,(H,24,26)
InChIKeyLRDKRPNKORWNRY-UHFFFAOYSA-N
XLogP4.56
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-2-methylphenyl)-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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Related Compounds

(2S)-N-(2-ethylphenyl)-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 94069434
(2R)-N-(2,6-dimethylphenyl)-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 94069454
N-(4-methylphenyl)-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 50761015
(2S)-N-(4-methylphenyl)-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 94069465
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
N-(5-chloro-2-methoxyphenyl)-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 50760971
ethyl 4-[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)butanoylamino]benzoate
CID 50760969
N-(2,5-dimethoxyphenyl)-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 50760900
N-(4-methoxyphenyl)-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 50760955
methyl 4-[[(2S)-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)butanoyl]amino]benzoate
CID 94069521
5-[(2R)-1-(azepan-1-yl)-1-oxobutan-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94069442
(2S)-N-ethyl-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)-N-phenylbutanamide
CID 94069463

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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 50760936) is N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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)Nc1cccc(Cl)c1C)n1cnc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-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 LRDKRPNKORWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-3-15(18(26)24-14-8-4-7-13(21)11(14)2)25-10-23-16-12-6-5-9-22-19(12)28-17(16)20(25)27/h4-10,15H,3H2,1-2H3,(H,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-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 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-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 50760936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).