1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone

C20H24N2OS — CID 102102056

IUPAC1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
SMILESCCCCC1=CSC2=NC(C)=C(C(C)=O)C(c3ccc(C)cc3)N12
InChIInChI=1S/C20H24N2OS/c1-5-6-7-17-12-24-20-21-14(3)18(15(4)23)19(22(17)20)16-10-8-13(2)9-11-16/h8-12,19H,5-7H2,1-4H3
InChIKeySJIYJDPNMIUKCW-UHFFFAOYSA-N
MW340.49 g/mol
LogP5.35
Rot. Bonds5

About 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone

1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone (PubChem CID 102102056) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
PubChem CID102102056
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
SMILESCCCCC1=CSC2=NC(C)=C(C(C)=O)C(c3ccc(C)cc3)N12
InChIInChI=1S/C20H24N2OS/c1-5-6-7-17-12-24-20-21-14(3)18(15(4)23)19(22(17)20)16-10-8-13(2)9-11-16/h8-12,19H,5-7H2,1-4H3
InChIKeySJIYJDPNMIUKCW-UHFFFAOYSA-N
XLogP5.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
CID 102102055
ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829293
ethyl 7-methyl-5-(4-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829290
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830745
tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830738
tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830739
propan-2-yl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98261049
tert-butyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830735
ethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829280
propan-2-yl (5R)-7-methyl-3-[2-(3-methylbutylamino)-2-oxoethyl]-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205672
2-methoxyethyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828731

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone (CID 102102056) is 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone is CCCCC1=CSC2=NC(C)=C(C(C)=O)C(c3ccc(C)cc3)N12.
What is the InChIKey of 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
The InChIKey is SJIYJDPNMIUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-5-6-7-17-12-24-20-21-14(3)18(15(4)23)19(22(17)20)16-10-8-13(2)9-11-16/h8-12,19H,5-7H2,1-4H3.
What are the key properties of 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone?
1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone has a molecular weight of 340.49 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 102102056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).