2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide

C22H23N5O5S2 — CID 76630183

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide
SMILESCOCc1cnc(NC(=O)C(=NOC(C)c2ncccn2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C22H23N5O5S2/c1-14(20-23-10-3-11-24-20)32-27-19(21(28)26-22-25-12-16(33-22)13-31-2)15-4-6-17(7-5-15)34(29,30)18-8-9-18/h3-7,10-12,14,18H,8-9,13H2,1-2H3,(H,25,26,28)
InChIKeyKAZSNBLXLTXUKH-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.14
Rot. Bonds10

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide (PubChem CID 76630183) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide
PubChem CID76630183
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide
SMILESCOCc1cnc(NC(=O)C(=NOC(C)c2ncccn2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C22H23N5O5S2/c1-14(20-23-10-3-11-24-20)32-27-19(21(28)26-22-25-12-16(33-22)13-31-2)15-4-6-17(7-5-15)34(29,30)18-8-9-18/h3-7,10-12,14,18H,8-9,13H2,1-2H3,(H,25,26,28)
InChIKeyKAZSNBLXLTXUKH-UHFFFAOYSA-N
XLogP3.14
TPSA132.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-2-[(2R)-2-(methoxymethoxy)propoxy]imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
CID 90906287
(2E)-2-(4-cyclopropylsulfonylphenyl)-2-(3-hydroxypropoxyimino)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide;molecular hydrogen
CID 172965442
N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
CID 91033963
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2S)-2-(methoxymethoxy)propoxy]iminoacetamide
CID 91180641
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 76631364
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 123739387
2-(4-cyclopropylsulfonylphenyl)-N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(2R)-1-hydroxypropan-2-yl]oxyiminoacetamide
CID 91458470
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-methylazetidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-(pyrimidin-2-ylmethoxyimino)acetamide
CID 76630602
N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 76630845

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide (CID 76630183) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide is COCc1cnc(NC(=O)C(=NOC(C)c2ncccn2)c2ccc(S(=O)(=O)C3CC3)cc2)s1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide?
The InChIKey is KAZSNBLXLTXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-14(20-23-10-3-11-24-20)32-27-19(21(28)26-22-25-12-16(33-22)13-31-2)15-4-6-17(7-5-15)34(29,30)18-8-9-18/h3-7,10-12,14,18H,8-9,13H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide?
2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide has a molecular weight of 501.59 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide is sourced from PubChem (CID 76630183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).