N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C18H20Cl2N4O3S — CID 59009077

IUPACN-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C18H20Cl2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-22-17(26)11-28-18-21-4-3-16(25)23-18/h1-4,7,13H,5-6,8-11H2,(H,22,26)(H,21,23,25)/t13-/m0/s1
InChIKeyZBOIAWUYQAQQNB-ZDUSSCGKSA-N
MW443.36 g/mol
LogP2.19
Rot. Bonds7

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

N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 59009077) has the molecular formula C18H20Cl2N4O3S and a molecular weight of 443.36 g/mol. Its IUPAC name is N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID59009077
Molecular FormulaC18H20Cl2N4O3S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC NameN-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C18H20Cl2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-22-17(26)11-28-18-21-4-3-16(25)23-18/h1-4,7,13H,5-6,8-11H2,(H,22,26)(H,21,23,25)/t13-/m0/s1
InChIKeyZBOIAWUYQAQQNB-ZDUSSCGKSA-N
XLogP2.19
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.19
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-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644
diethyl 2-[2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyrimidin-4-yl]propanedioate
CID 59009209
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186
5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 59009106
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(5-pyridin-4-ylthiophen-2-yl)sulfanylacetamide
CID 59009237
3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanamide
CID 67169411
methyl 3-[4-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylphenoxy]-2-methylpropanoate
CID 67169322

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 59009077) is N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)NC[C@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ZBOIAWUYQAQQNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3S/c19-14-2-1-12(7-15(14)20)9-24-5-6-27-13(10-24)8-22-17(26)11-28-18-21-4-3-16(25)23-18/h1-4,7,13H,5-6,8-11H2,(H,22,26)(H,21,23,25)/t13-/m0/s1.
What are the key properties of N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 443.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 59009077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).