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

C22H23ClN4O2S — CID 121107925

IUPACN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-14-6-7-16(12-17(14)23)25-21(29)20(28)24-13-15-8-10-27(11-9-15)22-26-18-4-2-3-5-19(18)30-22/h2-7,12,15H,8-11,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyNWMYTBFMSJUYOC-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.23
Rot. Bonds4

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

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide (PubChem CID 121107925) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
PubChem CID121107925
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1Cl
InChIInChI=1S/C22H23ClN4O2S/c1-14-6-7-16(12-17(14)23)25-21(29)20(28)24-13-15-8-10-27(11-9-15)22-26-18-4-2-3-5-19(18)30-22/h2-7,12,15H,8-11,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyNWMYTBFMSJUYOC-UHFFFAOYSA-N
XLogP4.23
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)phenyl]oxamide
CID 121107917
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'-propan-2-yloxamide
CID 121107882
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]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937
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]-3-chlorobenzamide
CID 121109215
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121109364
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]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide (CID 121107925) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide.
What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1Cl.
What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide?
The InChIKey is NWMYTBFMSJUYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-14-6-7-16(12-17(14)23)25-21(29)20(28)24-13-15-8-10-27(11-9-15)22-26-18-4-2-3-5-19(18)30-22/h2-7,12,15H,8-11,13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide?
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide has a molecular weight of 442.97 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(3-chloro-4-methylphenyl)oxamide is sourced from PubChem (CID 121107925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).