ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C27H35N7O5S2 — CID 10054338

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10054338) has the molecular formula C27H35N7O5S2 and a molecular weight of 601.76 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10054338
• Molecular Formula: C27H35N7O5S2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.21
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(S(N)(=O)=O)cc2)CCCC3)nc1C
• InChI: InChI=1S/C27H35N7O5S2/c1-3-39-25(36)22-17(2)29-27(40-22)32-26-30-23(33-14-11-19(35)12-15-33)21-6-4-5-13-34(24(21)31-26)16-18-7-9-20(10-8-18)41(28,37)38/h7-10,19,35H,3-6,11-16H2,1-2H3,(H2,28,37,38)(H,29,30,31,32)
• InChIKey: PVZHPRINQKEKJE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10054338) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(S(N)(=O)=O)cc2)CCCC3)nc1C.

What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is PVZHPRINQKEKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5S2/c1-3-39-25(36)22-17(2)29-27(40-22)32-26-30-23(33-14-11-19(35)12-15-33)21-6-4-5-13-34(24(21)31-26)16-18-7-9-20(10-8-18)41(28,37)38/h7-10,19,35H,3-6,11-16H2,1-2H3,(H2,28,37,38)(H,29,30,31,32).

What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 601.76 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-9-[(4-sulfamoylphenyl)methyl]-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10054338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).