ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C22H23N5O4S2 — CID 41019151

About ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 41019151) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 41019151
• Molecular Formula: C22H23N5O4S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.12
• IUPAC Name: ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)nc1C
• InChI: InChI=1S/C22H23N5O4S2/c1-3-31-20(29)18-13(2)24-21(33-18)25-17(28)12-32-19-15-7-4-8-16(15)27(22(30)26-19)11-14-6-5-9-23-10-14/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,24,25,28)
• InChIKey: KRFPWHUPKOZSOM-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 41019151) is ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is KRFPWHUPKOZSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-3-31-20(29)18-13(2)24-21(33-18)25-17(28)12-32-19-15-7-4-8-16(15)27(22(30)26-19)11-14-6-5-9-23-10-14/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,24,25,28).

What are the key properties of ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41019151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).