N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide

C34H31Cl2N3OS — CID 3569556

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide
SMILESO=C(CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C34H31Cl2N3OS/c35-28-20-19-25(30(36)24-28)21-22-37-31(40)18-10-11-23-41-34-38-32(26-12-4-1-5-13-26)33(27-14-6-2-7-15-27)39(34)29-16-8-3-9-17-29/h1-9,12-17,19-20,24H,10-11,18,21-23H2,(H,37,40)
InChIKeyRBRAKCQQWJSRCB-UHFFFAOYSA-N
MW600.62 g/mol
LogP9.13
Rot. Bonds12

About N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide (PubChem CID 3569556) has the molecular formula C34H31Cl2N3OS and a molecular weight of 600.62 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide
PubChem CID3569556
Molecular FormulaC34H31Cl2N3OS
Molecular Weight600.62 g/mol
Exact Mass599.16
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide
SMILESO=C(CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C34H31Cl2N3OS/c35-28-20-19-25(30(36)24-28)21-22-37-31(40)18-10-11-23-41-34-38-32(26-12-4-1-5-13-26)33(27-14-6-2-7-15-27)39(34)29-16-8-3-9-17-29/h1-9,12-17,19-20,24H,10-11,18,21-23H2,(H,37,40)
InChIKeyRBRAKCQQWJSRCB-UHFFFAOYSA-N
XLogP9.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 59.13
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-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 4265126
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 5216969
N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42731043
4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
CID 42657918
2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3913121
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
N-[4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 46650943
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide (CID 3569556) is N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide is O=C(CCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide?
The InChIKey is RBRAKCQQWJSRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3OS/c35-28-20-19-25(30(36)24-28)21-22-37-31(40)18-10-11-23-41-34-38-32(26-12-4-1-5-13-26)33(27-14-6-2-7-15-27)39(34)29-16-8-3-9-17-29/h1-9,12-17,19-20,24H,10-11,18,21-23H2,(H,37,40).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide has a molecular weight of 600.62 g/mol, XLogP of 9.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide is sourced from PubChem (CID 3569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).