4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide

C21H24F2N4O3S — CID 162359446

IUPAC4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
SMILES[H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)C2)ccc1Nc1cncc(OC(F)F)c1)C(C)C
InChIInChI=1S/C21H24F2N4O3S/c1-12(2)18(24)16-6-13(19(28)27-21(3)10-31(29)11-21)4-5-17(16)26-14-7-15(9-25-8-14)30-20(22)23/h4-9,12,20,24,26H,10-11H2,1-3H3,(H,27,28)/b24-18+
InChIKeyOMCNEENEPLDBKE-HKOYGPOVSA-N
MW450.51 g/mol
LogP3.70
Rot. Bonds8

About 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide

4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide (PubChem CID 162359446) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide.

Molecular Properties

Compound Name4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
PubChem CID162359446
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
SMILES[H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)C2)ccc1Nc1cncc(OC(F)F)c1)C(C)C
InChIInChI=1S/C21H24F2N4O3S/c1-12(2)18(24)16-6-13(19(28)27-21(3)10-31(29)11-21)4-5-17(16)26-14-7-15(9-25-8-14)30-20(22)23/h4-9,12,20,24,26H,10-11H2,1-3H3,(H,27,28)/b24-18+
InChIKeyOMCNEENEPLDBKE-HKOYGPOVSA-N
XLogP3.70
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
CID 162359498
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
CID 162359211
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
CID 162359613
1-[5-(difluoromethoxy)-3-pyridinyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-2-oxo-3-propan-2-ylbenzimidazole-5-carboxamide
CID 174231258
3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1-oxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359125
3-[5-(difluoromethoxy)-2-methyl-3-pyridinyl]-N-(3-methyl-1-oxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 162359222
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
1-[3-(difluoromethoxy)phenyl]-3-methyl-N-(3-methyl-1-oxothiolan-3-yl)indazole-5-carboxamide
CID 162359601
N'-[2-[4-(difluoromethoxy)anilino]benzoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55464322

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide?
The IUPAC name of 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide (CID 162359446) is 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide.
What is the SMILES notation for 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide?
The canonical SMILES for 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide is [H]/N=C(/c1cc(C(=O)NC2(C)CS(=O)C2)ccc1Nc1cncc(OC(F)F)c1)C(C)C.
What is the InChIKey of 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide?
The InChIKey is OMCNEENEPLDBKE-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-12(2)18(24)16-6-13(19(28)27-21(3)10-31(29)11-21)4-5-17(16)26-14-7-15(9-25-8-14)30-20(22)23/h4-9,12,20,24,26H,10-11H2,1-3H3,(H,27,28)/b24-18+.
What are the key properties of 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide?
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide has a molecular weight of 450.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide is sourced from PubChem (CID 162359446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).