1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one

C22H21Cl2N3OS — CID 166798450

IUPAC1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one
SMILESCSNC1CCc2c(Cl)nc(Cl)c(=O)n2C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21Cl2N3OS/c1-29-26-17-10-11-18-20(23)25-21(24)22(28)27(18)19(17)13-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12,17,19,26H,10-11,13H2,1H3
InChIKeyOGQXDGGDSAVUHX-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.18
Rot. Bonds5

About 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one

1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one (PubChem CID 166798450) has the molecular formula C22H21Cl2N3OS and a molecular weight of 446.40 g/mol. Its IUPAC name is 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one
PubChem CID166798450
Molecular FormulaC22H21Cl2N3OS
Molecular Weight446.40 g/mol
Exact Mass445.08
IUPAC Name1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one
SMILESCSNC1CCc2c(Cl)nc(Cl)c(=O)n2C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H21Cl2N3OS/c1-29-26-17-10-11-18-20(23)25-21(24)22(28)27(18)19(17)13-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12,17,19,26H,10-11,13H2,1H3
InChIKeyOGQXDGGDSAVUHX-UHFFFAOYSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798444
3-fluoro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798591
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
CID 162346106
N-[(5S,6S)-2-ethyl-3-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 162346056
5-[[3-(3-methylphenyl)phenyl]methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798644
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
2-[(3-phenylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 19967089
3-amino-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 154960242
5-[(4-fluoro-3-phenylphenyl)methyl]-6-(methylsulfanylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 166798656
7-amino-6-[(3-phenylphenyl)methyl]-2,3,6,7,8,9-hexahydroquinolizin-4-one
CID 166798688
6-amino-1-methyl-5-[(3-phenylphenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydrocinnolin-4-one
CID 166798671
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one?
The IUPAC name of 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one (CID 166798450) is 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one.
What is the SMILES notation for 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one?
The canonical SMILES for 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one is CSNC1CCc2c(Cl)nc(Cl)c(=O)n2C1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one?
The InChIKey is OGQXDGGDSAVUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS/c1-29-26-17-10-11-18-20(23)25-21(24)22(28)27(18)19(17)13-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12,17,19,26H,10-11,13H2,1H3.
What are the key properties of 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one?
1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one has a molecular weight of 446.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one is sourced from PubChem (CID 166798450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).