(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride

C29H27ClN2OS — CID 68569380

IUPAC(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1ccc(COc2ccc(CSC3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)cc1
InChIInChI=1S/C29H26N2OS.ClH/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25;/h1-19,27-28H,20-21H2,(H,30,31);1H/t27-,28+;
InChIKeyXMVUOKYAAFAZPN-QJKBUVCISA-N
MW487.07 g/mol
LogP7.36
Rot. Bonds7

About (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride

(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 68569380) has the molecular formula C29H27ClN2OS and a molecular weight of 487.07 g/mol. Its IUPAC name is (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID68569380
Molecular FormulaC29H27ClN2OS
Molecular Weight487.07 g/mol
Exact Mass486.15
IUPAC Name(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.c1ccc(COc2ccc(CSC3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)cc1
InChIInChI=1S/C29H26N2OS.ClH/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25;/h1-19,27-28H,20-21H2,(H,30,31);1H/t27-,28+;
InChIKeyXMVUOKYAAFAZPN-QJKBUVCISA-N
XLogP7.36
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride (CID 68569380) is (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is Cl.c1ccc(COc2ccc(CSC3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)N3)cc2)cc1.
What is the InChIKey of (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is XMVUOKYAAFAZPN-QJKBUVCISA-N. The full InChI is InChI=1S/C29H26N2OS.ClH/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25;/h1-19,27-28H,20-21H2,(H,30,31);1H/t27-,28+;.
What are the key properties of (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride?
(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 487.07 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 68569380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).