1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one

C39H42N4O3S — CID 45488832

IUPAC1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one
SMILESCOc1ccc(-c2nc(SCCCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H42N4O3S/c1-45-33-20-16-29(17-21-33)36-37(30-18-22-34(46-2)23-19-30)41-39(40-36)47-28-10-9-15-35(44)42-24-26-43(27-25-42)38(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,16-23,38H,9-10,15,24-28H2,1-2H3,(H,40,41)
InChIKeySDOVRMIYOCMSMH-UHFFFAOYSA-N
MW646.86 g/mol
LogP7.96
Rot. Bonds13

About 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one

1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one (PubChem CID 45488832) has the molecular formula C39H42N4O3S and a molecular weight of 646.86 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one
PubChem CID45488832
Molecular FormulaC39H42N4O3S
Molecular Weight646.86 g/mol
Exact Mass646.30
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one
SMILESCOc1ccc(-c2nc(SCCCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H42N4O3S/c1-45-33-20-16-29(17-21-33)36-37(30-18-22-34(46-2)23-19-30)41-39(40-36)47-28-10-9-15-35(44)42-24-26-43(27-25-42)38(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,16-23,38H,9-10,15,24-28H2,1-2H3,(H,40,41)
InChIKeySDOVRMIYOCMSMH-UHFFFAOYSA-N
XLogP7.96
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one (CID 45488832) is 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one is COc1ccc(-c2nc(SCCCCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one?
The InChIKey is SDOVRMIYOCMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O3S/c1-45-33-20-16-29(17-21-33)36-37(30-18-22-34(46-2)23-19-30)41-39(40-36)47-28-10-9-15-35(44)42-24-26-43(27-25-42)38(31-11-5-3-6-12-31)32-13-7-4-8-14-32/h3-8,11-14,16-23,38H,9-10,15,24-28H2,1-2H3,(H,40,41).
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one has a molecular weight of 646.86 g/mol, XLogP of 7.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 45488832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).