N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

C20H23FN2O5S — CID 51937465

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23FN2O5S/c1-13-18(19(22-28-13)14-4-6-15(21)7-5-14)20(24)23(11-17-3-2-9-27-17)16-8-10-29(25,26)12-16/h4-7,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyYAOOKLVPUDPYIS-IAGOWNOFSA-N
MW422.48 g/mol
LogP2.60
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 51937465) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID51937465
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccc(F)cc2)c1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23FN2O5S/c1-13-18(19(22-28-13)14-4-6-15(21)7-5-14)20(24)23(11-17-3-2-9-27-17)16-8-10-29(25,26)12-16/h4-7,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyYAOOKLVPUDPYIS-IAGOWNOFSA-N
XLogP2.60
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 164663354
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 52533672
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97258269
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42944061
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17392053
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylimidazole-4-carboxamide
CID 9363439
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-phenylphenoxy)acetamide
CID 41312184

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 51937465) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccc(F)cc2)c1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is YAOOKLVPUDPYIS-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13-18(19(22-28-13)14-4-6-15(21)7-5-14)20(24)23(11-17-3-2-9-27-17)16-8-10-29(25,26)12-16/h4-7,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 51937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).