2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C20H22N4O5S2 — CID 91433780

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1nnc(C2CC2)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22N4O5S2/c25-18(21-20-23-22-19(30-20)13-1-2-13)17(24-29-14-9-10-28-11-14)12-3-5-15(6-4-12)31(26,27)16-7-8-16/h3-6,13-14,16H,1-2,7-11H2,(H,21,23,25)/t14-/m1/s1
InChIKeyHHTVRKPDIJEJOJ-CQSZACIVSA-N
MW462.55 g/mol
LogP2.50
Rot. Bonds8

About 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91433780) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91433780
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1nnc(C2CC2)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22N4O5S2/c25-18(21-20-23-22-19(30-20)13-1-2-13)17(24-29-14-9-10-28-11-14)12-3-5-15(6-4-12)31(26,27)16-7-8-16/h3-6,13-14,16H,1-2,7-11H2,(H,21,23,25)/t14-/m1/s1
InChIKeyHHTVRKPDIJEJOJ-CQSZACIVSA-N
XLogP2.50
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91423736
2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91110485
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91242447
2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91185236
2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91291332
2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91241415
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392760
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
2-(4-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91463326
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91445812

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91433780) is 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=C(Nc1nnc(C2CC2)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is HHTVRKPDIJEJOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c25-18(21-20-23-22-19(30-20)13-1-2-13)17(24-29-14-9-10-28-11-14)12-3-5-15(6-4-12)31(26,27)16-7-8-16/h3-6,13-14,16H,1-2,7-11H2,(H,21,23,25)/t14-/m1/s1.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 462.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91433780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).