N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

C25H27ClN2O2S — CID 24758175

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN2O2S/c1-16(2)23(27-24(29)22-15-19-5-3-4-6-21(19)31-22)25(30)28-13-11-18(12-14-28)17-7-9-20(26)10-8-17/h3-10,15-16,18,23H,11-14H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyZMEYVXBVFFMHLD-HSZRJFAPSA-N
MW455.02 g/mol
LogP5.72
Rot. Bonds5

About N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 24758175) has the molecular formula C25H27ClN2O2S and a molecular weight of 455.02 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID24758175
Molecular FormulaC25H27ClN2O2S
Molecular Weight455.02 g/mol
Exact Mass454.15
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClN2O2S/c1-16(2)23(27-24(29)22-15-19-5-3-4-6-21(19)31-22)25(30)28-13-11-18(12-14-28)17-7-9-20(26)10-8-17/h3-10,15-16,18,23H,11-14H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyZMEYVXBVFFMHLD-HSZRJFAPSA-N
XLogP5.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.02
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide (CID 24758175) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZMEYVXBVFFMHLD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27ClN2O2S/c1-16(2)23(27-24(29)22-15-19-5-3-4-6-21(19)31-22)25(30)28-13-11-18(12-14-28)17-7-9-20(26)10-8-17/h3-10,15-16,18,23H,11-14H2,1-2H3,(H,27,29)/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 455.02 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24758175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).