2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid

C22H23F2N3O4S — CID 11510972

IUPAC2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid
SMILESC[C@H](OCC(=O)O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H23F2N3O4S/c1-14(31-13-19(28)29)21(30)27-22(10-5-11-25,15-6-3-2-4-7-15)32-20(26-27)17-12-16(23)8-9-18(17)24/h2-4,6-9,12,14H,5,10-11,13,25H2,1H3,(H,28,29)/t14-,22?/m0/s1
InChIKeyAYIWVHKWUAEDPE-XLEXHMCLSA-N
MW463.51 g/mol
LogP3.28
Rot. Bonds9

About 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid

2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid (PubChem CID 11510972) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid
PubChem CID11510972
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid
SMILESC[C@H](OCC(=O)O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H23F2N3O4S/c1-14(31-13-19(28)29)21(30)27-22(10-5-11-25,15-6-3-2-4-7-15)32-20(26-27)17-12-16(23)8-9-18(17)24/h2-4,6-9,12,14H,5,10-11,13,25H2,1H3,(H,28,29)/t14-,22?/m0/s1
InChIKeyAYIWVHKWUAEDPE-XLEXHMCLSA-N
XLogP3.28
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid?
The IUPAC name of 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid (CID 11510972) is 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid is C[C@H](OCC(=O)O)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid?
The InChIKey is AYIWVHKWUAEDPE-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-14(31-13-19(28)29)21(30)27-22(10-5-11-25,15-6-3-2-4-7-15)32-20(26-27)17-12-16(23)8-9-18(17)24/h2-4,6-9,12,14H,5,10-11,13,25H2,1H3,(H,28,29)/t14-,22?/m0/s1.
What are the key properties of 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid?
2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid has a molecular weight of 463.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetic acid is sourced from PubChem (CID 11510972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).