3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid

C22H23F2N3O4S — CID 123413427

IUPAC3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)O)c1ccccc1
InChIInChI=1S/C22H23F2N3O4S/c1-14(31-2)20(28)27-22(11-6-12-25-21(29)30,15-7-4-3-5-8-15)32-19(26-27)17-13-16(23)9-10-18(17)24/h3-5,7-10,13-14,25H,6,11-12H2,1-2H3,(H,29,30)/t14-,22-/m0/s1
InChIKeyHJWYFCRMVQIWDZ-FPTDNZKUSA-N
MW463.51 g/mol
LogP4.14
Rot. Bonds8

About 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid

3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid (PubChem CID 123413427) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
PubChem CID123413427
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
SMILESCO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)O)c1ccccc1
InChIInChI=1S/C22H23F2N3O4S/c1-14(31-2)20(28)27-22(11-6-12-25-21(29)30,15-7-4-3-5-8-15)32-19(26-27)17-13-16(23)9-10-18(17)24/h3-5,7-10,13-14,25H,6,11-12H2,1-2H3,(H,29,30)/t14-,22-/m0/s1
InChIKeyHJWYFCRMVQIWDZ-FPTDNZKUSA-N
XLogP4.14
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158
(2S)-1-[2-(2-aminoethyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one;hydrochloride
CID 68548022
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
N'-[3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-fluoroethanimidamide
CID 59192990
(2S)-1-[5-(2,5-difluorophenyl)-2-(6-fluoro-3-iminohexyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 157247159
2-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 86639130
N'-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl-methylamino]ethanimidamide
CID 68546538
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 24888217
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493921
1-[2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl]-1-methoxyguanidine;hydrochloride
CID 87495403

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid?
The IUPAC name of 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid (CID 123413427) is 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid.
What is the SMILES notation for 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid?
The canonical SMILES for 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid?
The InChIKey is HJWYFCRMVQIWDZ-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-14(31-2)20(28)27-22(11-6-12-25-21(29)30,15-7-4-3-5-8-15)32-19(26-27)17-13-16(23)9-10-18(17)24/h3-5,7-10,13-14,25H,6,11-12H2,1-2H3,(H,29,30)/t14-,22-/m0/s1.
What are the key properties of 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid?
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid has a molecular weight of 463.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid is sourced from PubChem (CID 123413427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).