2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one

C25H30N6OS — CID 24512368

IUPAC2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one
SMILESCC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N6OS/c1-18(23(32)31-14-12-20(13-15-31)16-19-8-4-2-5-9-19)33-17-22-28-24(26)30-25(29-22)27-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3,(H3,26,27,28,29,30)
InChIKeyIEZXYRFQYGIQCE-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.30
Rot. Bonds8

About 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one (PubChem CID 24512368) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one
PubChem CID24512368
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one
SMILESCC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H30N6OS/c1-18(23(32)31-14-12-20(13-15-31)16-19-8-4-2-5-9-19)33-17-22-28-24(26)30-25(29-22)27-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3,(H3,26,27,28,29,30)
InChIKeyIEZXYRFQYGIQCE-UHFFFAOYSA-N
XLogP4.30
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 97063569
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
2-[2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589923
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one (CID 24512368) is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one is CC(SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one?
The InChIKey is IEZXYRFQYGIQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-18(23(32)31-14-12-20(13-15-31)16-19-8-4-2-5-9-19)33-17-22-28-24(26)30-25(29-22)27-21-10-6-3-7-11-21/h2-11,18,20H,12-17H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one?
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one has a molecular weight of 462.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(4-benzylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 24512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).