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

C27H26N4O4S — CID 23646425

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26N4O4S/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33)/t23-,24?/m0/s1
InChIKeyDTEPHJQDHYIEHC-UXMRNZNESA-N
MW502.60 g/mol
LogP3.49
Rot. Bonds8

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide (PubChem CID 23646425) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 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]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide
PubChem CID23646425
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H26N4O4S/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33)/t23-,24?/m0/s1
InChIKeyDTEPHJQDHYIEHC-UXMRNZNESA-N
XLogP3.49
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.49
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]-3-phenylpropanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide (CID 23646425) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide.
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]-3-phenylpropanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)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]-3-phenylpropanamide?
The InChIKey is DTEPHJQDHYIEHC-UXMRNZNESA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-25(15-12-18-6-2-1-3-7-18)28-23(27-29-21-8-4-5-9-22(21)30-27)16-19-10-13-20(14-11-19)24-17-26(33)31-36(24,34)35/h1-11,13-14,23-24H,12,15-17H2,(H,28,32)(H,29,30)(H,31,33)/t23-,24?/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]-3-phenylpropanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide has a molecular weight of 502.60 g/mol, XLogP of 3.49, 8 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]-3-phenylpropanamide is sourced from PubChem (CID 23646425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).