N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide

C26H29N5O2S — CID 167600301

IUPACN-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCCCC5)ccc4n3n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-27-25(33)19-10-8-18(9-11-19)24-28-26-31(29-24)21-13-12-20(17-23(21)34-26)22(32)7-3-6-16-30-14-4-2-5-15-30/h8-13,17H,2-7,14-16H2,1H3,(H,27,33)
InChIKeyJQDXSXVBERUVHT-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.81
Rot. Bonds8

About N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide

N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide (PubChem CID 167600301) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
PubChem CID167600301
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC NameN-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCCCC5)ccc4n3n2)cc1
InChIInChI=1S/C26H29N5O2S/c1-27-25(33)19-10-8-18(9-11-19)24-28-26-31(29-24)21-13-12-20(17-23(21)34-26)22(32)7-3-6-16-30-14-4-2-5-15-30/h8-13,17H,2-7,14-16H2,1H3,(H,27,33)
InChIKeyJQDXSXVBERUVHT-UHFFFAOYSA-N
XLogP4.81
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
tert-butyl N-cyclopropyl-N-[[4-[6-(3-piperidin-1-ylpropylcarbamoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;molecular hydrogen
CID 164571905
1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167536288
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
CID 164571932
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572030
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
1-[2-[4-(aminomethyl)-3-(difluoromethyl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-piperidin-1-ylpentan-1-one
CID 167606924
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
CID 158323866
2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
CID 164572067
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
3-[6-(azepan-1-yl)hexyl]-6-propanoyl-1,3-benzothiazol-2-one;hydrochloride
CID 71818438

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide?
The IUPAC name of N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide (CID 167600301) is N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide?
The canonical SMILES for N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide is CNC(=O)c1ccc(-c2nc3sc4cc(C(=O)CCCCN5CCCCC5)ccc4n3n2)cc1.
What is the InChIKey of N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide?
The InChIKey is JQDXSXVBERUVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-27-25(33)19-10-8-18(9-11-19)24-28-26-31(29-24)21-13-12-20(17-23(21)34-26)22(32)7-3-6-16-30-14-4-2-5-15-30/h8-13,17H,2-7,14-16H2,1H3,(H,27,33).
What are the key properties of N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide?
N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide has a molecular weight of 475.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide is sourced from PubChem (CID 167600301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).