N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide

C22H30FN3O4S — CID 156695832

IUPACN-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide
SMILESCCCC(=O)NCC1C[C@@H](c2ccc(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)N1
InChIInChI=1S/C22H30FN3O4S/c1-2-3-20(27)24-12-16-11-17(21(28)25-16)15-4-5-19(18(23)10-15)26-8-6-22(7-9-26)13-31(29,30)14-22/h4-5,10,16-17H,2-3,6-9,11-14H2,1H3,(H,24,27)(H,25,28)/t16?,17-/m0/s1
InChIKeyGTKWBHOGLFCJAS-DJNXLDHESA-N
MW451.56 g/mol
LogP1.73
Rot. Bonds6

About N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide

N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide (PubChem CID 156695832) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide
PubChem CID156695832
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC NameN-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide
SMILESCCCC(=O)NCC1C[C@@H](c2ccc(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)N1
InChIInChI=1S/C22H30FN3O4S/c1-2-3-20(27)24-12-16-11-17(21(28)25-16)15-4-5-19(18(23)10-15)26-8-6-22(7-9-26)13-31(29,30)14-22/h4-5,10,16-17H,2-3,6-9,11-14H2,1H3,(H,24,27)(H,25,28)/t16?,17-/m0/s1
InChIKeyGTKWBHOGLFCJAS-DJNXLDHESA-N
XLogP1.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide?
The IUPAC name of N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide (CID 156695832) is N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide?
The canonical SMILES for N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide is CCCC(=O)NCC1C[C@@H](c2ccc(N3CCC4(CC3)CS(=O)(=O)C4)c(F)c2)C(=O)N1.
What is the InChIKey of N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide?
The InChIKey is GTKWBHOGLFCJAS-DJNXLDHESA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-2-3-20(27)24-12-16-11-17(21(28)25-16)15-4-5-19(18(23)10-15)26-8-6-22(7-9-26)13-31(29,30)14-22/h4-5,10,16-17H,2-3,6-9,11-14H2,1H3,(H,24,27)(H,25,28)/t16?,17-/m0/s1.
What are the key properties of N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide?
N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide has a molecular weight of 451.56 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-oxopyrrolidin-2-yl]methyl]butanamide is sourced from PubChem (CID 156695832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).