N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide

C21H20F2N4O4S — CID 23646422

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20F2N4O4S/c1-21(22,23)20(29)26-16(19-24-14-4-2-3-5-15(14)25-19)10-12-6-8-13(9-7-12)17-11-18(28)27-32(17,30)31/h2-9,16-17H,10-11H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t16-,17?/m0/s1
InChIKeyNZWOFAGWSHSSRZ-BHWOMJMDSA-N
MW462.48 g/mol
LogP2.51
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide (PubChem CID 23646422) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide
PubChem CID23646422
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20F2N4O4S/c1-21(22,23)20(29)26-16(19-24-14-4-2-3-5-15(14)25-19)10-12-6-8-13(9-7-12)17-11-18(28)27-32(17,30)31/h2-9,16-17H,10-11H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t16-,17?/m0/s1
InChIKeyNZWOFAGWSHSSRZ-BHWOMJMDSA-N
XLogP2.51
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide (CID 23646422) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide is CC(F)(F)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide?
The InChIKey is NZWOFAGWSHSSRZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c1-21(22,23)20(29)26-16(19-24-14-4-2-3-5-15(14)25-19)10-12-6-8-13(9-7-12)17-11-18(28)27-32(17,30)31/h2-9,16-17H,10-11H2,1H3,(H,24,25)(H,26,29)(H,27,28)/t16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide has a molecular weight of 462.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide is sourced from PubChem (CID 23646422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).