methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H29N3O3S — CID 46112020

IUPACmethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/C24H29N3O3S/c1-3-19-21(23(29)30-2)22(16-10-6-4-7-11-16)27-18(15-31-24(27)26-19)14-20(28)25-17-12-8-5-9-13-17/h4,6-7,10-11,15,17,22H,3,5,8-9,12-14H2,1-2H3,(H,25,28)
InChIKeyBREJUPNFEADNME-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.66
Rot. Bonds6

About methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112020) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112020
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/C24H29N3O3S/c1-3-19-21(23(29)30-2)22(16-10-6-4-7-11-16)27-18(15-31-24(27)26-19)14-20(28)25-17-12-8-5-9-13-17/h4,6-7,10-11,15,17,22H,3,5,8-9,12-14H2,1-2H3,(H,25,28)
InChIKeyBREJUPNFEADNME-UHFFFAOYSA-N
XLogP4.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112058
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112137
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205753
methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293307
methyl (5S)-7-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98259762
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethoxyphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388544
methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388472
methyl (5S)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-ethyl-5-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98155088
2-[7-ethyl-6-methoxycarbonyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42827052
methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154525
methyl 7-ethyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112041
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112020) is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NC3CCCCC3)=CSC2=N1.
What is the InChIKey of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BREJUPNFEADNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-3-19-21(23(29)30-2)22(16-10-6-4-7-11-16)27-18(15-31-24(27)26-19)14-20(28)25-17-12-8-5-9-13-17/h4,6-7,10-11,15,17,22H,3,5,8-9,12-14H2,1-2H3,(H,25,28).
What are the key properties of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).