N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide

C32H37N3O3S — CID 4588239

IUPACN-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
SMILESCCn1c(SCCCCNC(=O)c2cc(OC)cc(OC)c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C32H37N3O3S/c1-6-35-30(25-15-11-23(3)12-16-25)29(24-13-9-22(2)10-14-24)34-32(35)39-18-8-7-17-33-31(36)26-19-27(37-4)21-28(20-26)38-5/h9-16,19-21H,6-8,17-18H2,1-5H3,(H,33,36)
InChIKeyNKEGKEXIENKKEQ-UHFFFAOYSA-N
MW543.73 g/mol
LogP7.17
Rot. Bonds12

About N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide

N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide (PubChem CID 4588239) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
PubChem CID4588239
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC NameN-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
SMILESCCn1c(SCCCCNC(=O)c2cc(OC)cc(OC)c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C32H37N3O3S/c1-6-35-30(25-15-11-23(3)12-16-25)29(24-13-9-22(2)10-14-24)34-32(35)39-18-8-7-17-33-31(36)26-19-27(37-4)21-28(20-26)38-5/h9-16,19-21H,6-8,17-18H2,1-5H3,(H,33,36)
InChIKeyNKEGKEXIENKKEQ-UHFFFAOYSA-N
XLogP7.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 57.17
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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Related Compounds

N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
CID 5114065
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
3,5-dimethoxy-N-[2-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]benzamide
CID 5034353
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]propanamide
CID 4553350
ethyl 2-[2-[1-ethyl-4,5-bis(4-methoxyphenyl)imidazol-2-yl]sulfanylethylcarbamoylamino]acetate
CID 3921935
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
N-[2-[4,5-bis(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylethyl]-3,4-dichlorobenzamide
CID 3900289

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide (CID 4588239) is N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide is CCn1c(SCCCCNC(=O)c2cc(OC)cc(OC)c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1.
What is the InChIKey of N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide?
The InChIKey is NKEGKEXIENKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-6-35-30(25-15-11-23(3)12-16-25)29(24-13-9-22(2)10-14-24)34-32(35)39-18-8-7-17-33-31(36)26-19-27(37-4)21-28(20-26)38-5/h9-16,19-21H,6-8,17-18H2,1-5H3,(H,33,36).
What are the key properties of N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide?
N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide has a molecular weight of 543.73 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4588239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).