N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine

C36H44N4O3S — CID 18956333

IUPACN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIInChI=1S/C36H44N4O3S/c1-4-5-6-7-11-24-40(36-37-31-14-9-10-15-32(31)43-36)25-12-8-13-26-44-35-38-33(27-16-20-29(41-2)21-17-27)34(39-35)28-18-22-30(42-3)23-19-28/h9-10,14-23H,4-8,11-13,24-26H2,1-3H3,(H,38,39)
InChIKeyGUNPVTZPTBQZGV-UHFFFAOYSA-N
MW612.84 g/mol
LogP9.64
Rot. Bonds18

About N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine

N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine (PubChem CID 18956333) has the molecular formula C36H44N4O3S and a molecular weight of 612.84 g/mol. Its IUPAC name is N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine
PubChem CID18956333
Molecular FormulaC36H44N4O3S
Molecular Weight612.84 g/mol
Exact Mass612.31
IUPAC NameN-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1
InChIInChI=1S/C36H44N4O3S/c1-4-5-6-7-11-24-40(36-37-31-14-9-10-15-32(31)43-36)25-12-8-13-26-44-35-38-33(27-16-20-29(41-2)21-17-27)34(39-35)28-18-22-30(42-3)23-19-28/h9-10,14-23H,4-8,11-13,24-26H2,1-3H3,(H,38,39)
InChIKeyGUNPVTZPTBQZGV-UHFFFAOYSA-N
XLogP9.64
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine (CID 18956333) is N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine is CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2o1.
What is the InChIKey of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine?
The InChIKey is GUNPVTZPTBQZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3S/c1-4-5-6-7-11-24-40(36-37-31-14-9-10-15-32(31)43-36)25-12-8-13-26-44-35-38-33(27-16-20-29(41-2)21-17-27)34(39-35)28-18-22-30(42-3)23-19-28/h9-10,14-23H,4-8,11-13,24-26H2,1-3H3,(H,38,39).
What are the key properties of N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine?
N-[5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-N-heptyl-1,3-benzoxazol-2-amine has a molecular weight of 612.84 g/mol, XLogP of 9.64, 18 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-heptyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 18956333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).