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

C24H26ClN3O2S — CID 24758298

IUPACN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-15(2)21(27-22(29)23-26-19-5-3-4-6-20(19)31-23)24(30)28-13-11-17(12-14-28)16-7-9-18(25)10-8-16/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m1/s1
InChIKeySRYDBXXPDHYHFT-OAQYLSRUSA-N
MW456.01 g/mol
LogP5.11
Rot. Bonds5

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

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 24758298) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID24758298
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC NameN-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1nc2ccccc2s1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-15(2)21(27-22(29)23-26-19-5-3-4-6-20(19)31-23)24(30)28-13-11-17(12-14-28)16-7-9-18(25)10-8-16/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m1/s1
InChIKeySRYDBXXPDHYHFT-OAQYLSRUSA-N
XLogP5.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide (CID 24758298) is N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide is CC(C)[C@@H](NC(=O)c1nc2ccccc2s1)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]-1,3-benzothiazole-2-carboxamide?
The InChIKey is SRYDBXXPDHYHFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-15(2)21(27-22(29)23-26-19-5-3-4-6-20(19)31-23)24(30)28-13-11-17(12-14-28)16-7-9-18(25)10-8-16/h3-10,15,17,21H,11-14H2,1-2H3,(H,27,29)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 24758298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).