methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25N3O3S2 — CID 98205971

IUPACmethyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3CCCc4ccccc43)N2[C@H]1c1ccsc1
InChIInChI=1S/C25H25N3O3S2/c1-15-22(24(30)31-2)23(17-10-11-32-13-17)28-18(14-33-25(28)26-15)12-21(29)27-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-11,13-14,20,23H,5,7,9,12H2,1-2H3,(H,27,29)/t20-,23+/m1/s1
InChIKeyXIPRWGWABUWWIJ-OFNKIYASSA-N
MW479.63 g/mol
LogP5.08
Rot. Bonds5

About methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98205971) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98205971
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Namemethyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3CCCc4ccccc43)N2[C@H]1c1ccsc1
InChIInChI=1S/C25H25N3O3S2/c1-15-22(24(30)31-2)23(17-10-11-32-13-17)28-18(14-33-25(28)26-15)12-21(29)27-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-11,13-14,20,23H,5,7,9,12H2,1-2H3,(H,27,29)/t20-,23+/m1/s1
InChIKeyXIPRWGWABUWWIJ-OFNKIYASSA-N
XLogP5.08
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-thiophen-3-ylacetamide
CID 7688469
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640194
methyl (5R)-5-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98343438
methyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98426644
2-(2-fluorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2406192
benzyl (5R)-5-(2-chlorophenyl)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204084
methyl (5R)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154629
benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872
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
2-methoxyethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153729
methyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827943
methyl (5R)-5-(4-methoxyphenyl)-7-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98233913

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98205971) is methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3CCCc4ccccc43)N2[C@H]1c1ccsc1.
What is the InChIKey of methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XIPRWGWABUWWIJ-OFNKIYASSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-15-22(24(30)31-2)23(17-10-11-32-13-17)28-18(14-33-25(28)26-15)12-21(29)27-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-11,13-14,20,23H,5,7,9,12H2,1-2H3,(H,27,29)/t20-,23+/m1/s1.
What are the key properties of methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-methyl-3-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).