N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide

C19H23FN4O4S2 — CID 24556441

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)CC1
InChIInChI=1S/C19H23FN4O4S2/c1-3-30(27,28)24-8-6-13(7-9-24)18(26)23-19-22-17(11-29-19)15-5-4-14(10-16(15)20)21-12(2)25/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyXUCSDSVKUDFPJY-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.91
Rot. Bonds6

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 24556441) has the molecular formula C19H23FN4O4S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID24556441
Molecular FormulaC19H23FN4O4S2
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)CC1
InChIInChI=1S/C19H23FN4O4S2/c1-3-30(27,28)24-8-6-13(7-9-24)18(26)23-19-22-17(11-29-19)15-5-4-14(10-16(15)20)21-12(2)25/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyXUCSDSVKUDFPJY-UHFFFAOYSA-N
XLogP2.91
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 24556441) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3F)cs2)CC1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is XUCSDSVKUDFPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4S2/c1-3-30(27,28)24-8-6-13(7-9-24)18(26)23-19-22-17(11-29-19)15-5-4-14(10-16(15)20)21-12(2)25/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 24556441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).