3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide

C22H22FN3O2S — CID 67576616

IUPAC3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide
SMILESCc1nccn1-c1ccc(SC2C(C(N)=O)CCOC2c2ccccc2)cc1F
InChIInChI=1S/C22H22FN3O2S/c1-14-25-10-11-26(14)19-8-7-16(13-18(19)23)29-21-17(22(24)27)9-12-28-20(21)15-5-3-2-4-6-15/h2-8,10-11,13,17,20-21H,9,12H2,1H3,(H2,24,27)
InChIKeyZHWAEXPWBNSEFK-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.04
Rot. Bonds5

About 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide

3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide (PubChem CID 67576616) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide
PubChem CID67576616
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide
SMILESCc1nccn1-c1ccc(SC2C(C(N)=O)CCOC2c2ccccc2)cc1F
InChIInChI=1S/C22H22FN3O2S/c1-14-25-10-11-26(14)19-8-7-16(13-18(19)23)29-21-17(22(24)27)9-12-28-20(21)15-5-3-2-4-6-15/h2-8,10-11,13,17,20-21H,9,12H2,1H3,(H2,24,27)
InChIKeyZHWAEXPWBNSEFK-UHFFFAOYSA-N
XLogP4.04
TPSA70.14 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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide?
The IUPAC name of 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide (CID 67576616) is 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide.
What is the SMILES notation for 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide?
The canonical SMILES for 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide is Cc1nccn1-c1ccc(SC2C(C(N)=O)CCOC2c2ccccc2)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide?
The InChIKey is ZHWAEXPWBNSEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14-25-10-11-26(14)19-8-7-16(13-18(19)23)29-21-17(22(24)27)9-12-28-20(21)15-5-3-2-4-6-15/h2-8,10-11,13,17,20-21H,9,12H2,1H3,(H2,24,27).
What are the key properties of 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide?
3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]sulfanyl-2-phenyloxane-4-carboxamide is sourced from PubChem (CID 67576616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).