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

C27H29N3O3S — CID 42828896

IUPACbenzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccccc3)N12
InChIInChI=1S/C27H29N3O3S/c1-4-18(2)28-23(31)15-22-17-34-27-29-19(3)24(25(30(22)27)21-13-9-6-10-14-21)26(32)33-16-20-11-7-5-8-12-20/h5-14,17-18,25H,4,15-16H2,1-3H3,(H,28,31)
InChIKeyXLFVXBXQVXCVNB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.31
Rot. Bonds8

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

benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828896) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42828896
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Namebenzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccccc3)N12
InChIInChI=1S/C27H29N3O3S/c1-4-18(2)28-23(31)15-22-17-34-27-29-19(3)24(25(30(22)27)21-13-9-6-10-14-21)26(32)33-16-20-11-7-5-8-12-20/h5-14,17-18,25H,4,15-16H2,1-3H3,(H,28,31)
InChIKeyXLFVXBXQVXCVNB-UHFFFAOYSA-N
XLogP5.31
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (5R)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204051
benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202151
3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827562
benzyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828902
ethyl (5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356468
2-methoxyethyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828778
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)-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
ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202279
ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202278
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
(5R)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98356388

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828896) is benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccccc3)N12.
What is the InChIKey of benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XLFVXBXQVXCVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-18(2)28-23(31)15-22-17-34-27-29-19(3)24(25(30(22)27)21-13-9-6-10-14-21)26(32)33-16-20-11-7-5-8-12-20/h5-14,17-18,25H,4,15-16H2,1-3H3,(H,28,31).
What are the key properties of benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).