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

C24H29F2N3O2S — CID 11547128

IUPAC(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one
SMILESCO[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H29F2N3O2S/c1-23(2,3)20(31-4)22(30)29-24(13-8-14-27,16-9-6-5-7-10-16)32-21(28-29)18-15-17(25)11-12-19(18)26/h5-7,9-12,15,20H,8,13-14,27H2,1-4H3/t20-,24?/m1/s1
InChIKeyAXUVGCNMIYPNLU-CGHJUBPDSA-N
MW461.58 g/mol
LogP4.85
Rot. Bonds7

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

(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one (PubChem CID 11547128) has the molecular formula C24H29F2N3O2S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one
PubChem CID11547128
Molecular FormulaC24H29F2N3O2S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one
SMILESCO[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H29F2N3O2S/c1-23(2,3)20(31-4)22(30)29-24(13-8-14-27,16-9-6-5-7-10-16)32-21(28-29)18-15-17(25)11-12-19(18)26/h5-7,9-12,15,20H,8,13-14,27H2,1-4H3/t20-,24?/m1/s1
InChIKeyAXUVGCNMIYPNLU-CGHJUBPDSA-N
XLogP4.85
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxy-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one (CID 11547128) is (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-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-methoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one is CO[C@H](C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one?
The InChIKey is AXUVGCNMIYPNLU-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H29F2N3O2S/c1-23(2,3)20(31-4)22(30)29-24(13-8-14-27,16-9-6-5-7-10-16)32-21(28-29)18-15-17(25)11-12-19(18)26/h5-7,9-12,15,20H,8,13-14,27H2,1-4H3/t20-,24?/m1/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-methoxy-3,3-dimethylbutan-1-one?
(2S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxy-3,3-dimethylbutan-1-one has a molecular weight of 461.58 g/mol, XLogP of 4.85, 7 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-methoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 11547128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).