methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H25N3O3S2 — CID 98688343

About methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98688343) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98688343
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)N2[C@H]1c1ccsc1
• InChI: InChI=1S/C22H25N3O3S2/c1-12-19(21(27)28-2)20(15-5-6-29-10-15)25-16(11-30-22(25)23-12)9-18(26)24-17-8-13-3-4-14(17)7-13/h5-6,10-11,13-14,17,20H,3-4,7-9H2,1-2H3,(H,24,26)/t13-,14-,17-,20-/m0/s1
• InChIKey: WEZRLWUMDRWYNY-CXIBIASBSA-N
• XLogP: 4.19
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98688343) is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-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]3C[C@H]4CC[C@H]3C4)N2[C@H]1c1ccsc1.

What is the InChIKey of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WEZRLWUMDRWYNY-CXIBIASBSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-12-19(21(27)28-2)20(15-5-6-29-10-15)25-16(11-30-22(25)23-12)9-18(26)24-17-8-13-3-4-14(17)7-13/h5-6,10-11,13-14,17,20H,3-4,7-9H2,1-2H3,(H,24,26)/t13-,14-,17-,20-/m0/s1.

What are the key properties of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98688343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).