(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide

C22H22N4O2S — CID 71681889

IUPAC(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)Nc1ncc(-c2ccc(N)cc2)s1
InChIInChI=1S/C22H22N4O2S/c1-14(27)26-18(15-5-3-2-4-6-15)11-12-19(26)21(28)25-22-24-13-20(29-22)16-7-9-17(23)10-8-16/h2-10,13,18-19H,11-12,23H2,1H3,(H,24,25,28)/t18-,19+/m1/s1
InChIKeyCJQUPESWNTXRJX-MOPGFXCFSA-N
MW406.51 g/mol
LogP4.08
Rot. Bonds4

About (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide

(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide (PubChem CID 71681889) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide
PubChem CID71681889
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)Nc1ncc(-c2ccc(N)cc2)s1
InChIInChI=1S/C22H22N4O2S/c1-14(27)26-18(15-5-3-2-4-6-15)11-12-19(26)21(28)25-22-24-13-20(29-22)16-7-9-17(23)10-8-16/h2-10,13,18-19H,11-12,23H2,1H3,(H,24,25,28)/t18-,19+/m1/s1
InChIKeyCJQUPESWNTXRJX-MOPGFXCFSA-N
XLogP4.08
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide (CID 71681889) is (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide is CC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)Nc1ncc(-c2ccc(N)cc2)s1.
What is the InChIKey of (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is CJQUPESWNTXRJX-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14(27)26-18(15-5-3-2-4-6-15)11-12-19(26)21(28)25-22-24-13-20(29-22)16-7-9-17(23)10-8-16/h2-10,13,18-19H,11-12,23H2,1H3,(H,24,25,28)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide?
(2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-acetyl-N-[5-(4-aminophenyl)-1,3-thiazol-2-yl]-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71681889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).