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

C22H24N4O4S — CID 23646424

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H24N4O4S/c1-13(2)22(28)25-18(21-23-16-5-3-4-6-17(16)24-21)11-14-7-9-15(10-8-14)19-12-20(27)26-31(19,29)30/h3-10,13,18-19H,11-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)/t18-,19?/m0/s1
InChIKeyBLFACFOYSXZDSS-OYKVQYDMSA-N
MW440.53 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-methylpropanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide (PubChem CID 23646424) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 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-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide
PubChem CID23646424
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H24N4O4S/c1-13(2)22(28)25-18(21-23-16-5-3-4-6-17(16)24-21)11-14-7-9-15(10-8-14)19-12-20(27)26-31(19,29)30/h3-10,13,18-19H,11-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)/t18-,19?/m0/s1
InChIKeyBLFACFOYSXZDSS-OYKVQYDMSA-N
XLogP2.51
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylpropanamide?
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-methylpropanamide (CID 23646424) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide.
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-methylpropanamide?
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-methylpropanamide is CC(C)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-methylpropanamide?
The InChIKey is BLFACFOYSXZDSS-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(2)22(28)25-18(21-23-16-5-3-4-6-17(16)24-21)11-14-7-9-15(10-8-14)19-12-20(27)26-31(19,29)30/h3-10,13,18-19H,11-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)/t18-,19?/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-methylpropanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide has a molecular weight of 440.53 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-methylpropanamide is sourced from PubChem (CID 23646424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).