(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid

C19H23FN4O2S — CID 146466732

IUPAC(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1
InChIInChI=1S/C19H23FN4O2S/c1-11-10-24(19(25)26)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18-22-21-17(27-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,25,26)/t11-,12+,16?/m1/s1
InChIKeyCVKNNGYTRASPQA-WWMUWCCSSA-N
MW390.48 g/mol
LogP3.72
Rot. Bonds4

About (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466732) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466732
Molecular FormulaC19H23FN4O2S
Molecular Weight390.48 g/mol
Exact Mass390.15
IUPAC Name(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1
InChIInChI=1S/C19H23FN4O2S/c1-11-10-24(19(25)26)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18-22-21-17(27-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,25,26)/t11-,12+,16?/m1/s1
InChIKeyCVKNNGYTRASPQA-WWMUWCCSSA-N
XLogP3.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466732) is (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](C)CN1C(c1ccc(F)cc1)c1nnc(C2CC2)s1.
What is the InChIKey of (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is CVKNNGYTRASPQA-WWMUWCCSSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-11-10-24(19(25)26)12(2)9-23(11)16(13-5-7-15(20)8-6-13)18-22-21-17(27-18)14-3-4-14/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,25,26)/t11-,12+,16?/m1/s1.
What are the key properties of (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).