methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate

C17H18F3N3O5S2 — CID 11202130

IUPACmethyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C17H18F3N3O5S2/c1-8-13(29-16(22-8)23-15(25)21-9(2)14(24)28-3)10-5-6-12(30(4,26)27)11(7-10)17(18,19)20/h5-7,9H,1-4H3,(H2,21,22,23,25)/t9-/m1/s1
InChIKeyPNWPDOOROHYATI-SECBINFHSA-N
MW465.48 g/mol
LogP3.22
Rot. Bonds5

About methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate

methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate (PubChem CID 11202130) has the molecular formula C17H18F3N3O5S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
PubChem CID11202130
Molecular FormulaC17H18F3N3O5S2
Molecular Weight465.48 g/mol
Exact Mass465.06
IUPAC Namemethyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C17H18F3N3O5S2/c1-8-13(29-16(22-8)23-15(25)21-9(2)14(24)28-3)10-5-6-12(30(4,26)27)11(7-10)17(18,19)20/h5-7,9H,1-4H3,(H2,21,22,23,25)/t9-/m1/s1
InChIKeyPNWPDOOROHYATI-SECBINFHSA-N
XLogP3.22
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate (CID 11202130) is methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate is COC(=O)[C@@H](C)NC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1.
What is the InChIKey of methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The InChIKey is PNWPDOOROHYATI-SECBINFHSA-N. The full InChI is InChI=1S/C17H18F3N3O5S2/c1-8-13(29-16(22-8)23-15(25)21-9(2)14(24)28-3)10-5-6-12(30(4,26)27)11(7-10)17(18,19)20/h5-7,9H,1-4H3,(H2,21,22,23,25)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate has a molecular weight of 465.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 11202130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).