N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide

C23H27N5O2S — CID 121107917

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-27(2)18-9-7-17(8-10-18)25-22(30)21(29)24-15-16-11-13-28(14-12-16)23-26-19-5-3-4-6-20(19)31-23/h3-10,16H,11-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyVFGABTQXGWTDIG-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.33
Rot. Bonds5

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide (PubChem CID 121107917) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide
PubChem CID121107917
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-27(2)18-9-7-17(8-10-18)25-22(30)21(29)24-15-16-11-13-28(14-12-16)23-26-19-5-3-4-6-20(19)31-23/h3-10,16H,11-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyVFGABTQXGWTDIG-UHFFFAOYSA-N
XLogP3.33
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 121107925
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 121109173
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-methylthiophene-2-carboxamide
CID 121109190
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-propylbenzamide
CID 121109224

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide (CID 121107917) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide is CN(C)c1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide?
The InChIKey is VFGABTQXGWTDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-27(2)18-9-7-17(8-10-18)25-22(30)21(29)24-15-16-11-13-28(14-12-16)23-26-19-5-3-4-6-20(19)31-23/h3-10,16H,11-15H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide has a molecular weight of 437.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide is sourced from PubChem (CID 121107917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).