N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide

C18H20F2N4O3S — CID 57450145

IUPACN-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc(=O)[nH]n1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C18H20F2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-21-17(26)11-28-18-4-3-16(25)22-23-18/h1-4,7,13H,5-6,8-11H2,(H,21,26)(H,22,25)
InChIKeyMPCRFESRJODMTF-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.16
Rot. Bonds7

About N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide

N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 57450145) has the molecular formula C18H20F2N4O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
PubChem CID57450145
Molecular FormulaC18H20F2N4O3S
Molecular Weight410.45 g/mol
Exact Mass410.12
IUPAC NameN-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc(=O)[nH]n1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C18H20F2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-21-17(26)11-28-18-4-3-16(25)22-23-18/h1-4,7,13H,5-6,8-11H2,(H,21,26)(H,22,25)
InChIKeyMPCRFESRJODMTF-UHFFFAOYSA-N
XLogP1.16
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258
2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 67170257
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 59009077
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186
4-cyclopentylsulfanyl-N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]butanamide
CID 67167812
2-(3,4-difluorophenyl)sulfanyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 51216467
N-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 10287978
3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
CID 10287820
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30531255

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide (CID 57450145) is N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide is O=C(CSc1ccc(=O)[nH]n1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide?
The InChIKey is MPCRFESRJODMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-21-17(26)11-28-18-4-3-16(25)22-23-18/h1-4,7,13H,5-6,8-11H2,(H,21,26)(H,22,25).
What are the key properties of N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide?
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 410.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 57450145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).