3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide

C22H22F3N5O2S — CID 25057919

IUPAC3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N5O2S/c23-14-10-16(25)15(24)8-12(14)7-13(26)9-20(31)30-5-6-33-22(30)21(32)27-11-19-28-17-3-1-2-4-18(17)29-19/h1-4,8,10,13,22H,5-7,9,11,26H2,(H,27,32)(H,28,29)/t13-,22?/m1/s1
InChIKeyNCEDLMUAOLHRAJ-BXWDTWGJSA-N
MW477.51 g/mol
LogP2.46
Rot. Bonds7

About 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide

3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide (PubChem CID 25057919) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide
PubChem CID25057919
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Name3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide
SMILESN[C@@H](CC(=O)N1CCSC1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F3N5O2S/c23-14-10-16(25)15(24)8-12(14)7-13(26)9-20(31)30-5-6-33-22(30)21(32)27-11-19-28-17-3-1-2-4-18(17)29-19/h1-4,8,10,13,22H,5-7,9,11,26H2,(H,27,32)(H,28,29)/t13-,22?/m1/s1
InChIKeyNCEDLMUAOLHRAJ-BXWDTWGJSA-N
XLogP2.46
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The IUPAC name of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide (CID 25057919) is 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide is N[C@@H](CC(=O)N1CCSC1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide?
The InChIKey is NCEDLMUAOLHRAJ-BXWDTWGJSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c23-14-10-16(25)15(24)8-12(14)7-13(26)9-20(31)30-5-6-33-22(30)21(32)27-11-19-28-17-3-1-2-4-18(17)29-19/h1-4,8,10,13,22H,5-7,9,11,26H2,(H,27,32)(H,28,29)/t13-,22?/m1/s1.
What are the key properties of 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide?
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 25057919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).