N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide

C37H53N3O3S — CID 10077605

IUPACN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1
InChIInChI=1S/C37H53N3O3S/c1-4-5-6-7-12-25-40(34(41)28-29-15-10-8-11-16-29)26-13-9-14-27-44-37-38-35(30-17-21-32(42-2)22-18-30)36(39-37)31-19-23-33(43-3)24-20-31/h17-24,29H,4-16,25-28H2,1-3H3,(H,38,39)
InChIKeyVRLNXWZCSIEQDA-UHFFFAOYSA-N
MW619.92 g/mol
LogP9.79
Rot. Bonds19

About N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide

N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide (PubChem CID 10077605) has the molecular formula C37H53N3O3S and a molecular weight of 619.92 g/mol. Its IUPAC name is N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide.

Molecular Properties

Compound NameN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide
PubChem CID10077605
Molecular FormulaC37H53N3O3S
Molecular Weight619.92 g/mol
Exact Mass619.38
IUPAC NameN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1
InChIInChI=1S/C37H53N3O3S/c1-4-5-6-7-12-25-40(34(41)28-29-15-10-8-11-16-29)26-13-9-14-27-44-37-38-35(30-17-21-32(42-2)22-18-30)36(39-37)31-19-23-33(43-3)24-20-31/h17-24,29H,4-16,25-28H2,1-3H3,(H,38,39)
InChIKeyVRLNXWZCSIEQDA-UHFFFAOYSA-N
XLogP9.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.92
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-heptyl-carbamic acid phenyl ester
CID 9985162
1-(2-{2-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-ethoxy}-ethyl)-1-heptyl-3-isopropyl-urea
CID 9985707
1-{5-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-isopropyl-1-[2-(2-methoxy-ethoxy)-ethyl]-urea
CID 9985745
1-{5-[4,5-Bis-(3-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-(2,4-difluoro-phenyl)-1-heptyl-urea
CID 9986745
1-{5-[4,5-Bis-(2-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-(2,4-difluoro-phenyl)-1-heptyl-urea
CID 10100764
N-[5-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-ylthio]pentyl]-N'-(2,4-difluorophenyl)-N-heptylurea
CID 10326923
{5-[4,5-Bis-(4-dimethylamino-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-heptyl-carbamic acid phenyl ester
CID 10371956
1-{5-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-1-heptyl-3-isopropyl-urea
CID 10415847
1-{5-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-(2,4-difluoro-phenyl)-1-[2-(2-hydroxy-ethoxy)-ethyl]-urea
CID 10461800
1-{5-[4,5-Bis-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-(2,4-difluoro-phenyl)-1-[2-(2-methoxy-ethoxy)-ethyl]-urea
CID 10461965
7-(2-methoxyphenyl)-2,3-diphenyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-5-one
CID 3768096
1-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(5-hydroxypentyl)-3-propan-2-ylurea
CID 9985443

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide?
The IUPAC name of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide (CID 10077605) is N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide.
What is the SMILES notation for N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide?
The canonical SMILES for N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide is CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1.
What is the InChIKey of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide?
The InChIKey is VRLNXWZCSIEQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O3S/c1-4-5-6-7-12-25-40(34(41)28-29-15-10-8-11-16-29)26-13-9-14-27-44-37-38-35(30-17-21-32(42-2)22-18-30)36(39-37)31-19-23-33(43-3)24-20-31/h17-24,29H,4-16,25-28H2,1-3H3,(H,38,39).
What are the key properties of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide?
N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide has a molecular weight of 619.92 g/mol, XLogP of 9.79, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-2-cyclohexyl-N-heptylacetamide is sourced from PubChem (CID 10077605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).