N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide

C23H28FN3O3S — CID 33010861

IUPACN-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-14-13-18(26-22(30)23(2,3)4)31-19(14)21(29)27-11-9-17(10-12-27)25-20(28)15-5-7-16(24)8-6-15/h5-8,13,17H,9-12H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyICGDIQFFCAJHJN-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.21
Rot. Bonds4

About N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 33010861) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID33010861
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC NameN-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O3S/c1-14-13-18(26-22(30)23(2,3)4)31-19(14)21(29)27-11-9-17(10-12-27)25-20(28)15-5-7-16(24)8-6-15/h5-8,13,17H,9-12H2,1-4H3,(H,25,28)(H,26,30)
InChIKeyICGDIQFFCAJHJN-UHFFFAOYSA-N
XLogP4.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide (CID 33010861) is N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is ICGDIQFFCAJHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-14-13-18(26-22(30)23(2,3)4)31-19(14)21(29)27-11-9-17(10-12-27)25-20(28)15-5-7-16(24)8-6-15/h5-8,13,17H,9-12H2,1-4H3,(H,25,28)(H,26,30).
What are the key properties of N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 445.56 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 33010861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).