5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

C20H23Cl2FN4O2S — CID 118112977

IUPAC5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESNC(CF)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H23Cl2FN4O2S/c21-14-2-1-13(16(22)9-14)11-25-19(28)18-4-3-15(30-18)12-26-5-7-27(8-6-26)20(29)17(24)10-23/h1-4,9,17H,5-8,10-12,24H2,(H,25,28)
InChIKeyRAVMYBODJFXGBS-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.93
Rot. Bonds7

About 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 118112977) has the molecular formula C20H23Cl2FN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID118112977
Molecular FormulaC20H23Cl2FN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.09
IUPAC Name5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESNC(CF)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H23Cl2FN4O2S/c21-14-2-1-13(16(22)9-14)11-25-19(28)18-4-3-15(30-18)12-26-5-7-27(8-6-26)20(29)17(24)10-23/h1-4,9,17H,5-8,10-12,24H2,(H,25,28)
InChIKeyRAVMYBODJFXGBS-UHFFFAOYSA-N
XLogP2.93
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (CID 118112977) is 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is NC(CF)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is RAVMYBODJFXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN4O2S/c21-14-2-1-13(16(22)9-14)11-25-19(28)18-4-3-15(30-18)12-26-5-7-27(8-6-26)20(29)17(24)10-23/h1-4,9,17H,5-8,10-12,24H2,(H,25,28).
What are the key properties of 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 473.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-amino-3-fluoropropanoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).