4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one

C29H37N3O3S — CID 3300627

IUPAC4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one
SMILESCCCn1c(SCCCC(=O)N2CCCCC2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C29H37N3O3S/c1-4-18-32-28(23-12-16-25(35-3)17-13-23)27(22-10-14-24(34-2)15-11-22)30-29(32)36-21-8-9-26(33)31-19-6-5-7-20-31/h10-17H,4-9,18-21H2,1-3H3
InChIKeyKXEVZLDFSDRRET-UHFFFAOYSA-N
MW507.70 g/mol
LogP6.53
Rot. Bonds11

About 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one

4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one (PubChem CID 3300627) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one
PubChem CID3300627
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one
SMILESCCCn1c(SCCCC(=O)N2CCCCC2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C29H37N3O3S/c1-4-18-32-28(23-12-16-25(35-3)17-13-23)27(22-10-14-24(34-2)15-11-22)30-29(32)36-21-8-9-26(33)31-19-6-5-7-20-31/h10-17H,4-9,18-21H2,1-3H3
InChIKeyKXEVZLDFSDRRET-UHFFFAOYSA-N
XLogP6.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-cyclopentylpropanamide
CID 3984603
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(4-bromophenyl)urea
CID 4001851
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2,4-dimethoxyphenyl)urea
CID 42657911
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 5013233
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
3-[1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylacetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42725829
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 3322212

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one (CID 3300627) is 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one is CCCn1c(SCCCC(=O)N2CCCCC2)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one?
The InChIKey is KXEVZLDFSDRRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-4-18-32-28(23-12-16-25(35-3)17-13-23)27(22-10-14-24(34-2)15-11-22)30-29(32)36-21-8-9-26(33)31-19-6-5-7-20-31/h10-17H,4-9,18-21H2,1-3H3.
What are the key properties of 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one?
4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one has a molecular weight of 507.70 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 3300627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).