ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate

C30H33F3N4O7S2 — CID 67407918

IUPACethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)C(=O)OCC)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N4O7S2/c1-4-6-20-7-9-21(10-8-20)17-34-27(39)24-18-36(29-35-19(3)26(45-29)25(38)28(40)43-5-2)15-16-37(24)46(41,42)23-13-11-22(12-14-23)44-30(31,32)33/h7-14,24H,4-6,15-18H2,1-3H3,(H,34,39)/t24-/m1/s1
InChIKeyVGFAQZXXQBQJQQ-XMMPIXPASA-N
MW682.74 g/mol
LogP4.24
Rot. Bonds12

About ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate

ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate (PubChem CID 67407918) has the molecular formula C30H33F3N4O7S2 and a molecular weight of 682.74 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate
PubChem CID67407918
Molecular FormulaC30H33F3N4O7S2
Molecular Weight682.74 g/mol
Exact Mass682.17
IUPAC Nameethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)C(=O)OCC)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H33F3N4O7S2/c1-4-6-20-7-9-21(10-8-20)17-34-27(39)24-18-36(29-35-19(3)26(45-29)25(38)28(40)43-5-2)15-16-37(24)46(41,42)23-13-11-22(12-14-23)44-30(31,32)33/h7-14,24H,4-6,15-18H2,1-3H3,(H,34,39)/t24-/m1/s1
InChIKeyVGFAQZXXQBQJQQ-XMMPIXPASA-N
XLogP4.24
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate (CID 67407918) is ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate is CCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)C(=O)OCC)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate?
The InChIKey is VGFAQZXXQBQJQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33F3N4O7S2/c1-4-6-20-7-9-21(10-8-20)17-34-27(39)24-18-36(29-35-19(3)26(45-29)25(38)28(40)43-5-2)15-16-37(24)46(41,42)23-13-11-22(12-14-23)44-30(31,32)33/h7-14,24H,4-6,15-18H2,1-3H3,(H,34,39)/t24-/m1/s1.
What are the key properties of ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate?
ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate has a molecular weight of 682.74 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 67407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).