propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H28FN3O3S — CID 42832882

IUPACpropan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)C(c3cccc(F)c3)N12
InChIInChI=1S/C23H28FN3O3S/c1-6-14(4)25-19(28)11-18-12-31-23-26-15(5)20(22(29)30-13(2)3)21(27(18)23)16-8-7-9-17(24)10-16/h7-10,12-14,21H,6,11H2,1-5H3,(H,25,28)
InChIKeyPIJJMLFQFULFMK-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.66
Rot. Bonds7

About propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42832882) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42832882
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC Namepropan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)C(c3cccc(F)c3)N12
InChIInChI=1S/C23H28FN3O3S/c1-6-14(4)25-19(28)11-18-12-31-23-26-15(5)20(22(29)30-13(2)3)21(27(18)23)16-8-7-9-17(24)10-16/h7-10,12-14,21H,6,11H2,1-5H3,(H,25,28)
InChIKeyPIJJMLFQFULFMK-UHFFFAOYSA-N
XLogP4.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145451
propan-2-yl (5S)-5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98206041
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356417
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205979
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203078
(5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98274553
(5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98274551
3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42832977
propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98441904
benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828896
3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827562
propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205681

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42832882) is propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OC(C)C)C(c3cccc(F)c3)N12.
What is the InChIKey of propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PIJJMLFQFULFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-6-14(4)25-19(28)11-18-12-31-23-26-15(5)20(22(29)30-13(2)3)21(27(18)23)16-8-7-9-17(24)10-16/h7-10,12-14,21H,6,11H2,1-5H3,(H,25,28).
What are the key properties of propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42832882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).