N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide

C29H39N3OS — CID 3880800

IUPACN-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CCC
InChIInChI=1S/C29H39N3OS/c1-4-7-15-23(6-3)28(33)30-20-14-22-34-29-31-26(24-16-10-8-11-17-24)27(32(29)21-5-2)25-18-12-9-13-19-25/h8-13,16-19,23H,4-7,14-15,20-22H2,1-3H3,(H,30,33)
InChIKeyMRGHVINGMGUJMP-UHFFFAOYSA-N
MW477.72 g/mol
LogP7.44
Rot. Bonds14

About N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide

N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide (PubChem CID 3880800) has the molecular formula C29H39N3OS and a molecular weight of 477.72 g/mol. Its IUPAC name is N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
PubChem CID3880800
Molecular FormulaC29H39N3OS
Molecular Weight477.72 g/mol
Exact Mass477.28
IUPAC NameN-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CCC
InChIInChI=1S/C29H39N3OS/c1-4-7-15-23(6-3)28(33)30-20-14-22-34-29-31-26(24-16-10-8-11-17-24)27(32(29)21-5-2)25-18-12-9-13-19-25/h8-13,16-19,23H,4-7,14-15,20-22H2,1-3H3,(H,30,33)
InChIKeyMRGHVINGMGUJMP-UHFFFAOYSA-N
XLogP7.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-2-phenylbutanamide
CID 3693436
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide
CID 3556679
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 5137200
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide?
The IUPAC name of N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide (CID 3880800) is N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide.
What is the SMILES notation for N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide?
The canonical SMILES for N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide is CCCCC(CC)C(=O)NCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CCC.
What is the InChIKey of N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide?
The InChIKey is MRGHVINGMGUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3OS/c1-4-7-15-23(6-3)28(33)30-20-14-22-34-29-31-26(24-16-10-8-11-17-24)27(32(29)21-5-2)25-18-12-9-13-19-25/h8-13,16-19,23H,4-7,14-15,20-22H2,1-3H3,(H,30,33).
What are the key properties of N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide?
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide has a molecular weight of 477.72 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide is sourced from PubChem (CID 3880800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).