N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide

C25H27N5O5S — CID 143090946

IUPACN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
SMILESCn1ncc(N2CCSCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O
InChIInChI=1S/C25H27N5O5S/c1-29-25(35)21(18(14-27-29)30-9-11-36-12-10-30)16-7-5-15(6-8-16)13-17(23(26)33)28-24(34)22-19(31)3-2-4-20(22)32/h2-8,14,17,31-32H,9-13H2,1H3,(H2,26,33)(H,28,34)/t17-/m0/s1
InChIKeyOEUKBYVNAVMDKD-KRWDZBQOSA-N
MW509.59 g/mol
LogP1.24
Rot. Bonds7

About N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide

N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide (PubChem CID 143090946) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
PubChem CID143090946
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC NameN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
SMILESCn1ncc(N2CCSCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O
InChIInChI=1S/C25H27N5O5S/c1-29-25(35)21(18(14-27-29)30-9-11-36-12-10-30)16-7-5-15(6-8-16)13-17(23(26)33)28-24(34)22-19(31)3-2-4-20(22)32/h2-8,14,17,31-32H,9-13H2,1H3,(H2,26,33)(H,28,34)/t17-/m0/s1
InChIKeyOEUKBYVNAVMDKD-KRWDZBQOSA-N
XLogP1.24
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The IUPAC name of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide (CID 143090946) is N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide is Cn1ncc(N2CCSCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O.
What is the InChIKey of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The InChIKey is OEUKBYVNAVMDKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-29-25(35)21(18(14-27-29)30-9-11-36-12-10-30)16-7-5-15(6-8-16)13-17(23(26)33)28-24(34)22-19(31)3-2-4-20(22)32/h2-8,14,17,31-32H,9-13H2,1H3,(H2,26,33)(H,28,34)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide has a molecular weight of 509.59 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-thiomorpholin-4-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide is sourced from PubChem (CID 143090946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).