2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

C28H27FN2O4S2 — CID 154811104

IUPAC2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESCOc1cc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)ccc1OCc1ccccc1F
InChIInChI=1S/C28H27FN2O4S2/c1-34-27-17-21(11-14-26(27)35-18-22-7-3-4-8-24(22)29)28-30-25(19-36-28)20-9-12-23(13-10-20)37(32,33)31-15-5-2-6-16-31/h3-4,7-14,17,19H,2,5-6,15-16,18H2,1H3
InChIKeyKJHIDWFLKXZXQY-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.38
Rot. Bonds8

About 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (PubChem CID 154811104) has the molecular formula C28H27FN2O4S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
PubChem CID154811104
Molecular FormulaC28H27FN2O4S2
Molecular Weight538.67 g/mol
Exact Mass538.14
IUPAC Name2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESCOc1cc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)ccc1OCc1ccccc1F
InChIInChI=1S/C28H27FN2O4S2/c1-34-27-17-21(11-14-26(27)35-18-22-7-3-4-8-24(22)29)28-30-25(19-36-28)20-9-12-23(13-10-20)37(32,33)31-15-5-2-6-16-31/h3-4,7-14,17,19H,2,5-6,15-16,18H2,1H3
InChIKeyKJHIDWFLKXZXQY-UHFFFAOYSA-N
XLogP6.38
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (CID 154811104) is 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is COc1cc(-c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)ccc1OCc1ccccc1F.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The InChIKey is KJHIDWFLKXZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4S2/c1-34-27-17-21(11-14-26(27)35-18-22-7-3-4-8-24(22)29)28-30-25(19-36-28)20-9-12-23(13-10-20)37(32,33)31-15-5-2-6-16-31/h3-4,7-14,17,19H,2,5-6,15-16,18H2,1H3.
What are the key properties of 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole has a molecular weight of 538.67 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 154811104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).