3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide

C25H30ClN3OS — CID 3556679

IUPAC3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide
SMILESCCCn1c(SCCNC(=O)C(C)(C)CCl)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30ClN3OS/c1-4-16-29-22(20-13-9-6-10-14-20)21(19-11-7-5-8-12-19)28-24(29)31-17-15-27-23(30)25(2,3)18-26/h5-14H,4,15-18H2,1-3H3,(H,27,30)
InChIKeySCFRZKXIWYOAPA-UHFFFAOYSA-N
MW456.06 g/mol
LogP6.10
Rot. Bonds10

About 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide

3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide (PubChem CID 3556679) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide
PubChem CID3556679
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC Name3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide
SMILESCCCn1c(SCCNC(=O)C(C)(C)CCl)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30ClN3OS/c1-4-16-29-22(20-13-9-6-10-14-20)21(19-11-7-5-8-12-19)28-24(29)31-17-15-27-23(30)25(2,3)18-26/h5-14H,4,15-18H2,1-3H3,(H,27,30)
InChIKeySCFRZKXIWYOAPA-UHFFFAOYSA-N
XLogP6.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-2-phenylbutanamide
CID 3693436
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
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]urea
CID 3625791
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4236781
1-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-(2-fluorophenyl)urea
CID 3375678
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-3-cyclopentylpropanamide
CID 3984603

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide (CID 3556679) is 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide is CCCn1c(SCCNC(=O)C(C)(C)CCl)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide?
The InChIKey is SCFRZKXIWYOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-4-16-29-22(20-13-9-6-10-14-20)21(19-11-7-5-8-12-19)28-24(29)31-17-15-27-23(30)25(2,3)18-26/h5-14H,4,15-18H2,1-3H3,(H,27,30).
What are the key properties of 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide?
3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide has a molecular weight of 456.06 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3556679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).