2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C37H40N4O3S — CID 69467716

IUPAC2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(C(=O)C(c2ccccc2)c2ccccc2)c2ccc(N3CCCCC3)cc2)Nc2ccccc2N1
InChIInChI=1S/C37H40N4O3S/c42-34(43)27-37(38-32-17-8-9-18-33(32)39-37)45-26-12-25-41(31-21-19-30(20-22-31)40-23-10-3-11-24-40)36(44)35(28-13-4-1-5-14-28)29-15-6-2-7-16-29/h1-2,4-9,13-22,35,38-39H,3,10-12,23-27H2,(H,42,43)
InChIKeyHXZOKSHSBXLKOJ-UHFFFAOYSA-N
MW620.82 g/mol
LogP7.63
Rot. Bonds12

About 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69467716) has the molecular formula C37H40N4O3S and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69467716
Molecular FormulaC37H40N4O3S
Molecular Weight620.82 g/mol
Exact Mass620.28
IUPAC Name2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(C(=O)C(c2ccccc2)c2ccccc2)c2ccc(N3CCCCC3)cc2)Nc2ccccc2N1
InChIInChI=1S/C37H40N4O3S/c42-34(43)27-37(38-32-17-8-9-18-33(32)39-37)45-26-12-25-41(31-21-19-30(20-22-31)40-23-10-3-11-24-40)36(44)35(28-13-4-1-5-14-28)29-15-6-2-7-16-29/h1-2,4-9,13-22,35,38-39H,3,10-12,23-27H2,(H,42,43)
InChIKeyHXZOKSHSBXLKOJ-UHFFFAOYSA-N
XLogP7.63
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69467716) is 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCN(C(=O)C(c2ccccc2)c2ccccc2)c2ccc(N3CCCCC3)cc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is HXZOKSHSBXLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3S/c42-34(43)27-37(38-32-17-8-9-18-33(32)39-37)45-26-12-25-41(31-21-19-30(20-22-31)40-23-10-3-11-24-40)36(44)35(28-13-4-1-5-14-28)29-15-6-2-7-16-29/h1-2,4-9,13-22,35,38-39H,3,10-12,23-27H2,(H,42,43).
What are the key properties of 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 620.82 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69467716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).