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

C15H17FN4O4S2 — CID 11165502

IUPAC3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide
SMILESCc1nc(NC(=O)NCCC(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H17FN4O4S2/c1-8-13(9-3-4-11(10(16)7-9)26(2,23)24)25-15(19-8)20-14(22)18-6-5-12(17)21/h3-4,7H,5-6H2,1-2H3,(H2,17,21)(H2,18,19,20,22)
InChIKeyWWDZOWXKMOZWFN-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.66
Rot. Bonds6

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

3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide (PubChem CID 11165502) has the molecular formula C15H17FN4O4S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide.

Molecular Properties

Compound Name3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide
PubChem CID11165502
Molecular FormulaC15H17FN4O4S2
Molecular Weight400.46 g/mol
Exact Mass400.07
IUPAC Name3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide
SMILESCc1nc(NC(=O)NCCC(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H17FN4O4S2/c1-8-13(9-3-4-11(10(16)7-9)26(2,23)24)25-15(19-8)20-14(22)18-6-5-12(17)21/h3-4,7H,5-6H2,1-2H3,(H2,17,21)(H2,18,19,20,22)
InChIKeyWWDZOWXKMOZWFN-UHFFFAOYSA-N
XLogP1.66
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The IUPAC name of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide (CID 11165502) is 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide.
What is the SMILES notation for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The canonical SMILES for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide is Cc1nc(NC(=O)NCCC(N)=O)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide?
The InChIKey is WWDZOWXKMOZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4S2/c1-8-13(9-3-4-11(10(16)7-9)26(2,23)24)25-15(19-8)20-14(22)18-6-5-12(17)21/h3-4,7H,5-6H2,1-2H3,(H2,17,21)(H2,18,19,20,22).
What are the key properties of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide?
3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide has a molecular weight of 400.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]propanamide is sourced from PubChem (CID 11165502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).