4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide

C22H22FN3O2S — CID 75417143

IUPAC4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-26-13-12-24-21(26)29-19-8-6-18(7-9-19)25-20(27)22(10-14-28-15-11-22)16-2-4-17(23)5-3-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,27)
InChIKeyGYZDTVIMFNOFPN-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.40
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide

4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide (PubChem CID 75417143) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide
PubChem CID75417143
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C22H22FN3O2S/c1-26-13-12-24-21(26)29-19-8-6-18(7-9-19)25-20(27)22(10-14-28-15-11-22)16-2-4-17(23)5-3-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,27)
InChIKeyGYZDTVIMFNOFPN-UHFFFAOYSA-N
XLogP4.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
CID 134003334
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2-(2-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 51297425
4-(4-fluorophenyl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]oxane-4-carboxamide
CID 49422466
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
4-(4-fluorophenyl)-N-(4-methyl-2-pyridinyl)oxane-4-carboxamide
CID 27456641
3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
CID 55497249
2-(cyclopropylmethylamino)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 119699001
2-amino-2-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276286

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide (CID 75417143) is 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is GYZDTVIMFNOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-26-13-12-24-21(26)29-19-8-6-18(7-9-19)25-20(27)22(10-14-28-15-11-22)16-2-4-17(23)5-3-16/h2-9,12-13H,10-11,14-15H2,1H3,(H,25,27).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide?
4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 75417143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).