1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide

C17H23N3OS — CID 121128178

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide
SMILESCCCCCNC(=O)C1CN(c2nc3ccc(C)cc3s2)C1
InChIInChI=1S/C17H23N3OS/c1-3-4-5-8-18-16(21)13-10-20(11-13)17-19-14-7-6-12(2)9-15(14)22-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,21)
InChIKeyBJRXWPSABKYXNE-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.35
Rot. Bonds6

About 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide

1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide (PubChem CID 121128178) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide
PubChem CID121128178
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide
SMILESCCCCCNC(=O)C1CN(c2nc3ccc(C)cc3s2)C1
InChIInChI=1S/C17H23N3OS/c1-3-4-5-8-18-16(21)13-10-20(11-13)17-19-14-7-6-12(2)9-15(14)22-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,21)
InChIKeyBJRXWPSABKYXNE-UHFFFAOYSA-N
XLogP3.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128147
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128329
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
butyl 4-[[1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]amino]benzoate
CID 121128218
N-(3,4-dichlorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128234
N-(1-adamantyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128303
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]azetidine-3-carboxamide
CID 121128341
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2,3,4-trifluorophenyl)azetidine-3-carboxamide
CID 121128280
N-(4-cyanophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128332
N-(2,5-dimethylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604262

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide (CID 121128178) is 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide is CCCCCNC(=O)C1CN(c2nc3ccc(C)cc3s2)C1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide?
The InChIKey is BJRXWPSABKYXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-4-5-8-18-16(21)13-10-20(11-13)17-19-14-7-6-12(2)9-15(14)22-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,21).
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide?
1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-N-pentylazetidine-3-carboxamide is sourced from PubChem (CID 121128178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).