tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate

C19H24FN3O5S2 — CID 11419728

IUPACtert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H24FN3O5S2/c1-11-16(12-6-7-14(13(20)10-12)30(5,26)27)29-18(22-11)23-17(25)21-9-8-15(24)28-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,21,22,23,25)
InChIKeyUGXHPLJCSWLUIK-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate

tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate (PubChem CID 11419728) has the molecular formula C19H24FN3O5S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
PubChem CID11419728
Molecular FormulaC19H24FN3O5S2
Molecular Weight457.55 g/mol
Exact Mass457.11
IUPAC Nametert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H24FN3O5S2/c1-11-16(12-6-7-14(13(20)10-12)30(5,26)27)29-18(22-11)23-17(25)21-9-8-15(24)28-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,21,22,23,25)
InChIKeyUGXHPLJCSWLUIK-UHFFFAOYSA-N
XLogP3.51
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 57351276
n-[5-(4-Methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-acetamide
CID 70682591
(2S)-1-N-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 11418892
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 47062848
N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 51121371
2-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N,N-dimethylacetamide
CID 11154210
3-[[5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide
CID 11165502
1-[5-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methoxypropyl)urea
CID 11188812
1-(3-Methoxypropyl)-3-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]urea
CID 11190197
Methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate
CID 11201162
methyl (2R)-2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 11202130
Tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 11202952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate (CID 11419728) is tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate is Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The InChIKey is UGXHPLJCSWLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O5S2/c1-11-16(12-6-7-14(13(20)10-12)30(5,26)27)29-18(22-11)23-17(25)21-9-8-15(24)28-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,21,22,23,25).
What are the key properties of tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate?
tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate has a molecular weight of 457.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 11419728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).