2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C18H21FN4O4S — CID 24982387

IUPAC2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C18H21FN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-6-4-13(19)5-7-14/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26)
InChIKeyQHQYIHMQKYOICC-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.28
Rot. Bonds8

About 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 24982387) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID24982387
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1
InChIInChI=1S/C18H21FN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-6-4-13(19)5-7-14/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26)
InChIKeyQHQYIHMQKYOICC-UHFFFAOYSA-N
XLogP2.28
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 24982387) is 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)no1.
What is the InChIKey of 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is QHQYIHMQKYOICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-6-4-13(19)5-7-14/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26).
What are the key properties of 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 24982387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).