N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide

C21H15N3O2S — CID 90580027

IUPACN-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H15N3O2S/c25-21(16-6-8-18-20(12-16)27-14-24-18)23-9-1-2-11-26-17-7-5-15-4-3-10-22-19(15)13-17/h3-8,10,12-14H,9,11H2,(H,23,25)
InChIKeyCHZRFHHGOVLNHP-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.66
Rot. Bonds4

About N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide

N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 90580027) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
PubChem CID90580027
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC NameN-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H15N3O2S/c25-21(16-6-8-18-20(12-16)27-14-24-18)23-9-1-2-11-26-17-7-5-15-4-3-10-22-19(15)13-17/h3-8,10,12-14H,9,11H2,(H,23,25)
InChIKeyCHZRFHHGOVLNHP-UHFFFAOYSA-N
XLogP3.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
CID 143657790
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139

Frequently Asked Questions

What is the IUPAC name of N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide (CID 90580027) is N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide is O=C(NCC#CCOc1ccc2cccnc2c1)c1ccc2ncsc2c1.
What is the InChIKey of N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is CHZRFHHGOVLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-21(16-6-8-18-20(12-16)27-14-24-18)23-9-1-2-11-26-17-7-5-15-4-3-10-22-19(15)13-17/h3-8,10,12-14H,9,11H2,(H,23,25).
What are the key properties of N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide?
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 90580027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).