propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate

C20H20FN3O5S — CID 19491731

IUPACpropan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1C(=O)OC(C)C
InChIInChI=1S/C20H20FN3O5S/c1-9(2)28-20(27)15-10(3)16(17(22)25)30-19(15)23-18(26)14-8-13(24-29-14)11-4-6-12(21)7-5-11/h4-7,9,14H,8H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyPDIVLLKYVWKYIU-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.99
Rot. Bonds6

About propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19491731) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19491731
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Namepropan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1C(=O)OC(C)C
InChIInChI=1S/C20H20FN3O5S/c1-9(2)28-20(27)15-10(3)16(17(22)25)30-19(15)23-18(26)14-8-13(24-29-14)11-4-6-12(21)7-5-11/h4-7,9,14H,8H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyPDIVLLKYVWKYIU-UHFFFAOYSA-N
XLogP2.99
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19491724
ethyl 2-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19491458
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
propan-2-yl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375376
(5R)-N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503766
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
propan-2-yl 5-carbamoyl-2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-4-methylthiophene-3-carboxylate
CID 3342100

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19491731) is propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PDIVLLKYVWKYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-9(2)28-20(27)15-10(3)16(17(22)25)30-19(15)23-18(26)14-8-13(24-29-14)11-4-6-12(21)7-5-11/h4-7,9,14H,8H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19491731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).