1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole

C25H24ClN3S — CID 24806440

IUPAC1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole
SMILESClc1cccc(C(c2ccc(CN3CCCC3)cc2)(c2cccs2)n2ccnc2)c1
InChIInChI=1S/C25H24ClN3S/c26-23-6-3-5-22(17-23)25(24-7-4-16-30-24,29-15-12-27-19-29)21-10-8-20(9-11-21)18-28-13-1-2-14-28/h3-12,15-17,19H,1-2,13-14,18H2
InChIKeyYPJMHYIATBWPDM-UHFFFAOYSA-N
MW434.01 g/mol
LogP6.03
Rot. Bonds6

About 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole

1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole (PubChem CID 24806440) has the molecular formula C25H24ClN3S and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole
PubChem CID24806440
Molecular FormulaC25H24ClN3S
Molecular Weight434.01 g/mol
Exact Mass433.14
IUPAC Name1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole
SMILESClc1cccc(C(c2ccc(CN3CCCC3)cc2)(c2cccs2)n2ccnc2)c1
InChIInChI=1S/C25H24ClN3S/c26-23-6-3-5-22(17-23)25(24-7-4-16-30-24,29-15-12-27-19-29)21-10-8-20(9-11-21)18-28-13-1-2-14-28/h3-12,15-17,19H,1-2,13-14,18H2
InChIKeyYPJMHYIATBWPDM-UHFFFAOYSA-N
XLogP6.03
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.01
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)-(3-methoxyphenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
CID 69499485
1-[(4-chlorophenyl)-(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazole
CID 24745175
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[(4-imidazol-1-ylphenyl)methyl]azocane
CID 167953311
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 5013174
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8599611
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1,3-thiazole
CID 78805879
(4-chlorophenyl)-pyridin-2-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 71168693
4-(imidazol-1-ylmethyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 43918158
2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-thiazole
CID 151399077

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole?
The IUPAC name of 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole (CID 24806440) is 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole.
What is the SMILES notation for 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole?
The canonical SMILES for 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole is Clc1cccc(C(c2ccc(CN3CCCC3)cc2)(c2cccs2)n2ccnc2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole?
The InChIKey is YPJMHYIATBWPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3S/c26-23-6-3-5-22(17-23)25(24-7-4-16-30-24,29-15-12-27-19-29)21-10-8-20(9-11-21)18-28-13-1-2-14-28/h3-12,15-17,19H,1-2,13-14,18H2.
What are the key properties of 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole?
1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole has a molecular weight of 434.01 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]-thiophen-2-ylmethyl]imidazole is sourced from PubChem (CID 24806440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).