5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide

C21H26FN3O3S — CID 55894632

IUPAC5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C
InChIInChI=1S/C21H26FN3O3S/c1-4-9-23-17(26)13-25(10-5-2)21(28)19-14(3)11-18(29-19)24-20(27)15-7-6-8-16(22)12-15/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNXHGNKSPFOVUEP-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.83
Rot. Bonds9

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide (PubChem CID 55894632) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide
PubChem CID55894632
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C
InChIInChI=1S/C21H26FN3O3S/c1-4-9-23-17(26)13-25(10-5-2)21(28)19-14(3)11-18(29-19)24-20(27)15-7-6-8-16(22)12-15/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyNXHGNKSPFOVUEP-UHFFFAOYSA-N
XLogP3.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide?
The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide (CID 55894632) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide?
The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide is CCCNC(=O)CN(CCC)C(=O)c1sc(NC(=O)c2cccc(F)c2)cc1C.
What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide?
The InChIKey is NXHGNKSPFOVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-4-9-23-17(26)13-25(10-5-2)21(28)19-14(3)11-18(29-19)24-20(27)15-7-6-8-16(22)12-15/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide?
5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 55894632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).