1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol

C21H27FN4O2S — CID 24810453

IUPAC1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCOCCN1C(c2ccnc(NCC(C)O)c2)=C(c2ccc(F)cc2)NC1(C)S
InChIInChI=1S/C21H27FN4O2S/c1-14(27)13-24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(2,29)26(20)10-11-28-3/h4-9,12,14,25,27,29H,10-11,13H2,1-3H3,(H,23,24)
InChIKeySWLXASSVVUPBCQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.99
Rot. Bonds8

About 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol

1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 24810453) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
PubChem CID24810453
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCOCCN1C(c2ccnc(NCC(C)O)c2)=C(c2ccc(F)cc2)NC1(C)S
InChIInChI=1S/C21H27FN4O2S/c1-14(27)13-24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(2,29)26(20)10-11-28-3/h4-9,12,14,25,27,29H,10-11,13H2,1-3H3,(H,23,24)
InChIKeySWLXASSVVUPBCQ-UHFFFAOYSA-N
XLogP2.99
TPSA69.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]amino]propan-2-ol
CID 44568225
4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-N-(2-methoxyethyl)pyridin-2-amine
CID 24810307
(2R)-1-[[4-(3-undecoxyphenyl)-2-pyridinyl]amino]propan-2-ol
CID 156692842
N-[4-[3-(4-fluorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]-2-pyridinyl]propanamide
CID 67073655
4-[(4-fluoro-2-pyridinyl)amino]butan-2-ol
CID 130694376
2-(2-hydroxypropylamino)pyridine-4-carboxamide
CID 130671464
N-[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2-methoxyacetamide
CID 67107014
N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
CID 11691317
4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
CID 10173435
N-[4-[1-(2,2-difluoroethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-2-methoxyacetamide
CID 90465277
(2R)-1-[(2-chloropyrimidin-4-yl)amino]propan-2-ol
CID 94405682
1-[(5-fluoro-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 107153298

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol (CID 24810453) is 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol is COCCN1C(c2ccnc(NCC(C)O)c2)=C(c2ccc(F)cc2)NC1(C)S.
What is the InChIKey of 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol?
The InChIKey is SWLXASSVVUPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-14(27)13-24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(2,29)26(20)10-11-28-3/h4-9,12,14,25,27,29H,10-11,13H2,1-3H3,(H,23,24).
What are the key properties of 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol?
1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 418.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methyl-2-sulfanyl-1H-imidazol-4-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 24810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).