4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide

C22H24Cl2F3N3O5S2 — CID 118186068

About 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide

4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide (PubChem CID 118186068) has the molecular formula C22H24Cl2F3N3O5S2 and a molecular weight of 602.48 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 118186068
• Molecular Formula: C22H24Cl2F3N3O5S2
• Molecular Weight: 602.48 g/mol
• Exact Mass: 601.05
• IUPAC Name: 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3(O)COC3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C22H24Cl2F3N3O5S2/c1-11(22(25,26)27)30-37(33,34)15-6-5-13(16(23)17(15)24)18-14(7-12-3-2-4-12)29-20(36-18)19(31)28-8-21(32)9-35-10-21/h5-6,11-12,30,32H,2-4,7-10H2,1H3,(H,28,31)/t11-/m0/s1
• InChIKey: DREAKAMGFUTEKJ-NSHDSACASA-N
• XLogP: 4.18
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.48
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide (CID 118186068) is 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide is C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3(O)COC3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide?

The InChIKey is DREAKAMGFUTEKJ-NSHDSACASA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O5S2/c1-11(22(25,26)27)30-37(33,34)15-6-5-13(16(23)17(15)24)18-14(7-12-3-2-4-12)29-20(36-18)19(31)28-8-21(32)9-35-10-21/h5-6,11-12,30,32H,2-4,7-10H2,1H3,(H,28,31)/t11-/m0/s1.

What are the key properties of 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide?

4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 602.48 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).