benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26ClN3O3S — CID 98204084

IUPACbenzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)N2C(CC(=O)NCC3CC3)=CSC2=N1
InChIInChI=1S/C27H26ClN3O3S/c1-17-24(26(33)34-15-19-7-3-2-4-8-19)25(21-9-5-6-10-22(21)28)31-20(16-35-27(31)30-17)13-23(32)29-14-18-11-12-18/h2-10,16,18,25H,11-15H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyHABPIXUDQGMKJC-VWLOTQADSA-N
MW508.04 g/mol
LogP5.57
Rot. Bonds8

About benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98204084) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98204084
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Namebenzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)N2C(CC(=O)NCC3CC3)=CSC2=N1
InChIInChI=1S/C27H26ClN3O3S/c1-17-24(26(33)34-15-19-7-3-2-4-8-19)25(21-9-5-6-10-22(21)28)31-20(16-35-27(31)30-17)13-23(32)29-14-18-11-12-18/h2-10,16,18,25H,11-15H2,1H3,(H,29,32)/t25-/m0/s1
InChIKeyHABPIXUDQGMKJC-VWLOTQADSA-N
XLogP5.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872
benzyl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204076
5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827827
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
ethyl (5R)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357392
2-methoxyethyl (5S)-5-(2-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357043
benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828923
2-methoxyethyl 5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145350
benzyl (5S)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153311
benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357817
benzyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357818
propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153201

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98204084) is benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)N2C(CC(=O)NCC3CC3)=CSC2=N1.
What is the InChIKey of benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HABPIXUDQGMKJC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-17-24(26(33)34-15-19-7-3-2-4-8-19)25(21-9-5-6-10-22(21)28)31-20(16-35-27(31)30-17)13-23(32)29-14-18-11-12-18/h2-10,16,18,25H,11-15H2,1H3,(H,29,32)/t25-/m0/s1.
What are the key properties of benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98204084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).