N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C20H20FN3O4S2 — CID 2548051

IUPACN-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O4S2/c21-15-6-2-3-7-16(15)22-19(25)13-29-20-23-17-12-14(8-9-18(17)28-20)30(26,27)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,25)
InChIKeyJFECWRAYQJXSBC-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.87
Rot. Bonds6

About N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 2548051) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID2548051
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC NameN-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O4S2/c21-15-6-2-3-7-16(15)22-19(25)13-29-20-23-17-12-14(8-9-18(17)28-20)30(26,27)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,25)
InChIKeyJFECWRAYQJXSBC-UHFFFAOYSA-N
XLogP3.87
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 2548051) is N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is JFECWRAYQJXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c21-15-6-2-3-7-16(15)22-19(25)13-29-20-23-17-12-14(8-9-18(17)28-20)30(26,27)24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,25).
What are the key properties of N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2548051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).