N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide

C22H21F2N3O3S — CID 90238863

IUPACN-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide
SMILESCc1nocc1C(O)CC(C)(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N3O3S/c1-13-16(12-30-27-13)19(28)11-22(2,17-9-8-15(23)10-18(17)24)26-21(31)25-20(29)14-6-4-3-5-7-14/h3-10,12,19,28H,11H2,1-2H3,(H2,25,26,29,31)
InChIKeyLNDZNCQKDQTSCJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.90
Rot. Bonds6

About N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide

N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide (PubChem CID 90238863) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide
PubChem CID90238863
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide
SMILESCc1nocc1C(O)CC(C)(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N3O3S/c1-13-16(12-30-27-13)19(28)11-22(2,17-9-8-15(23)10-18(17)24)26-21(31)25-20(29)14-6-4-3-5-7-14/h3-10,12,19,28H,11H2,1-2H3,(H2,25,26,29,31)
InChIKeyLNDZNCQKDQTSCJ-UHFFFAOYSA-N
XLogP3.90
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide (CID 90238863) is N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide is Cc1nocc1C(O)CC(C)(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide?
The InChIKey is LNDZNCQKDQTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13-16(12-30-27-13)19(28)11-22(2,17-9-8-15(23)10-18(17)24)26-21(31)25-20(29)14-6-4-3-5-7-14/h3-10,12,19,28H,11H2,1-2H3,(H2,25,26,29,31).
What are the key properties of N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide?
N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide has a molecular weight of 445.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 90238863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).