methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C30H25ClF3N3O5S — CID 162724928

About methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 162724928) has the molecular formula C30H25ClF3N3O5S and a molecular weight of 632.06 g/mol. Its IUPAC name is methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
• PubChem CID: 162724928
• Molecular Formula: C30H25ClF3N3O5S
• Molecular Weight: 632.06 g/mol
• Exact Mass: 631.12
• IUPAC Name: methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3csnc3OCc3ccc(Cl)cc3F)cc2F)c(NC[C@@H]2CCO2)c1
• InChI: InChI=1S/C30H25ClF3N3O5S/c1-40-30(39)16-3-5-26(27(9-16)35-13-20-6-7-41-20)36-28(38)10-18-8-25(34)21(12-24(18)33)22-15-43-37-29(22)42-14-17-2-4-19(31)11-23(17)32/h2-5,8-9,11-12,15,20,35H,6-7,10,13-14H2,1H3,(H,36,38)/t20-/m0/s1
• InChIKey: LFXNBMASLWONJF-FQEVSTJZSA-N
• XLogP: 6.63
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.06
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The IUPAC name of methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 162724928) is methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

What is the SMILES notation for methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The canonical SMILES for methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3csnc3OCc3ccc(Cl)cc3F)cc2F)c(NC[C@@H]2CCO2)c1.

What is the InChIKey of methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

The InChIKey is LFXNBMASLWONJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H25ClF3N3O5S/c1-40-30(39)16-3-5-26(27(9-16)35-13-20-6-7-41-20)36-28(38)10-18-8-25(34)21(12-24(18)33)22-15-43-37-29(22)42-14-17-2-4-19(31)11-23(17)32/h2-5,8-9,11-12,15,20,35H,6-7,10,13-14H2,1H3,(H,36,38)/t20-/m0/s1.

What are the key properties of methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?

methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 632.06 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 162724928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).