(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one

C22H25F2N3O2S — CID 11532127

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one
SMILESCCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2S/c1-3-29-15(2)21(28)27-22(12-7-13-25,16-8-5-4-6-9-16)30-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15H,3,7,12-13,25H2,1-2H3/t15-,22?/m0/s1
InChIKeyWRFSDSUEJQPSEM-UEDXYCIISA-N
MW433.52 g/mol
LogP4.22
Rot. Bonds8

About (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one

(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one (PubChem CID 11532127) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one
PubChem CID11532127
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one
SMILESCCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2S/c1-3-29-15(2)21(28)27-22(12-7-13-25,16-8-5-4-6-9-16)30-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15H,3,7,12-13,25H2,1-2H3/t15-,22?/m0/s1
InChIKeyWRFSDSUEJQPSEM-UEDXYCIISA-N
XLogP4.22
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11495436
CID 11495436
CID 11495721
CID 11495721
CID 11502635
CID 11502635
CID 11510972
CID 11510972
CID 11524538
CID 11524538
CID 11545567
CID 11545567
CID 11547128
CID 11547128
CID 11553223
CID 11553223
CID 11561922
CID 11561922
CID 11567325
CID 11567325
CID 11567854
CID 11567854
CID 11575315
CID 11575315

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one (CID 11532127) is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one.
What is the SMILES notation for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one is CCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one?
The InChIKey is WRFSDSUEJQPSEM-UEDXYCIISA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-3-29-15(2)21(28)27-22(12-7-13-25,16-8-5-4-6-9-16)30-20(26-27)18-14-17(23)10-11-19(18)24/h4-6,8-11,14-15H,3,7,12-13,25H2,1-2H3/t15-,22?/m0/s1.
What are the key properties of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one has a molecular weight of 433.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethoxypropan-1-one is sourced from PubChem (CID 11532127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).