5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile

C28H27FN4O3S — CID 118711673

IUPAC5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C28H27FN4O3S/c1-16(2)15-35-23-7-4-19(12-20(23)14-30)27-31-17(3)26(37-27)28(34)33-10-8-18(9-11-33)25-22-6-5-21(29)13-24(22)36-32-25/h4-7,12-13,16,18H,8-11,15H2,1-3H3
InChIKeyGSIAZFJHMFJHKS-UHFFFAOYSA-N
MW518.61 g/mol
LogP6.33
Rot. Bonds6

About 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile

5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile (PubChem CID 118711673) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile
PubChem CID118711673
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C28H27FN4O3S/c1-16(2)15-35-23-7-4-19(12-20(23)14-30)27-31-17(3)26(37-27)28(34)33-10-8-18(9-11-33)25-22-6-5-21(29)13-24(22)36-32-25/h4-7,12-13,16,18H,8-11,15H2,1-3H3
InChIKeyGSIAZFJHMFJHKS-UHFFFAOYSA-N
XLogP6.33
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile?
The IUPAC name of 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile (CID 118711673) is 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile?
The InChIKey is GSIAZFJHMFJHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-16(2)15-35-23-7-4-19(12-20(23)14-30)27-31-17(3)26(37-27)28(34)33-10-8-18(9-11-33)25-22-6-5-21(29)13-24(22)36-32-25/h4-7,12-13,16,18H,8-11,15H2,1-3H3.
What are the key properties of 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile?
5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile has a molecular weight of 518.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 118711673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).