N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide

C23H26N4O4S — CID 121107937

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O4S/c1-30-16-7-8-19(31-2)18(13-16)25-22(29)21(28)24-14-15-9-11-27(12-10-15)23-26-17-5-3-4-6-20(17)32-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUOEYYEZBQBPHPI-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.28
Rot. Bonds6

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide (PubChem CID 121107937) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
PubChem CID121107937
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
SMILESCOc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C23H26N4O4S/c1-30-16-7-8-19(31-2)18(13-16)25-22(29)21(28)24-14-15-9-11-27(12-10-15)23-26-17-5-3-4-6-20(17)32-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUOEYYEZBQBPHPI-UHFFFAOYSA-N
XLogP3.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 43815637
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]-N'-(4-ethoxyphenyl)oxamide
CID 73167610
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]-N'-[4-(dimethylamino)phenyl]oxamide
CID 121107917
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
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
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 121109305
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887339
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide (CID 121107937) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide is COc1ccc(OC)c(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide?
The InChIKey is UOEYYEZBQBPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-30-16-7-8-19(31-2)18(13-16)25-22(29)21(28)24-14-15-9-11-27(12-10-15)23-26-17-5-3-4-6-20(17)32-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide has a molecular weight of 454.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide is sourced from PubChem (CID 121107937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).