5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine

C27H27Cl2N3OS — CID 57196828

IUPAC5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine
SMILESCC(C)c1c(Sc2cc(Cl)cc(Cl)c2)cnc(CCOCc2ccccc2)c1Cn1ccnc1
InChIInChI=1S/C27H27Cl2N3OS/c1-19(2)27-24(16-32-10-9-30-18-32)25(8-11-33-17-20-6-4-3-5-7-20)31-15-26(27)34-23-13-21(28)12-22(29)14-23/h3-7,9-10,12-15,18-19H,8,11,16-17H2,1-2H3
InChIKeyCIXNKEIVPGEZNI-UHFFFAOYSA-N
MW512.51 g/mol
LogP7.67
Rot. Bonds10

About 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine

5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine (PubChem CID 57196828) has the molecular formula C27H27Cl2N3OS and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine
PubChem CID57196828
Molecular FormulaC27H27Cl2N3OS
Molecular Weight512.51 g/mol
Exact Mass511.13
IUPAC Name5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine
SMILESCC(C)c1c(Sc2cc(Cl)cc(Cl)c2)cnc(CCOCc2ccccc2)c1Cn1ccnc1
InChIInChI=1S/C27H27Cl2N3OS/c1-19(2)27-24(16-32-10-9-30-18-32)25(8-11-33-17-20-6-4-3-5-7-20)31-15-26(27)34-23-13-21(28)12-22(29)14-23/h3-7,9-10,12-15,18-19H,8,11,16-17H2,1-2H3
InChIKeyCIXNKEIVPGEZNI-UHFFFAOYSA-N
XLogP7.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine (CID 57196828) is 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine is CC(C)c1c(Sc2cc(Cl)cc(Cl)c2)cnc(CCOCc2ccccc2)c1Cn1ccnc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine?
The InChIKey is CIXNKEIVPGEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3OS/c1-19(2)27-24(16-32-10-9-30-18-32)25(8-11-33-17-20-6-4-3-5-7-20)31-15-26(27)34-23-13-21(28)12-22(29)14-23/h3-7,9-10,12-15,18-19H,8,11,16-17H2,1-2H3.
What are the key properties of 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine?
5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine has a molecular weight of 512.51 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine is sourced from PubChem (CID 57196828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).