N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide

C17H14N4O2S — CID 75437713

IUPACN-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide
SMILESN#CCCCOc1cccnc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H14N4O2S/c18-9-3-4-11-23-13-7-5-10-19-15(13)21-16(22)17-20-12-6-1-2-8-14(12)24-17/h1-2,5-8,10H,3-4,11H2,(H,19,21,22)
InChIKeyNNYGNFXVGQGOPD-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.63
Rot. Bonds6

About N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide

N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 75437713) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide
PubChem CID75437713
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide
SMILESN#CCCCOc1cccnc1NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H14N4O2S/c18-9-3-4-11-23-13-7-5-10-19-15(13)21-16(22)17-20-12-6-1-2-8-14(12)24-17/h1-2,5-8,10H,3-4,11H2,(H,19,21,22)
InChIKeyNNYGNFXVGQGOPD-UHFFFAOYSA-N
XLogP3.63
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyanopropoxy)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 56786564
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
CID 72684835
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-[3-(1,3-benzothiazole-2-carbonylamino)-4-pyridinyl]-1,3-benzothiazole-2-carboxamide
CID 3308592
N-(2-methyl-4-pyridinyl)-1,3-benzothiazole-2-carboxamide
CID 110700628
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
N-(2-methylphenyl)-1,3-benzothiazole-2-carboxamide
CID 2445261
N-(1-hydroxybutan-2-yl)-1,3-benzothiazole-2-carboxamide
CID 110488503
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-2-carboxamide
CID 18585512
methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
CID 121464857

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide (CID 75437713) is N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide is N#CCCCOc1cccnc1NC(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is NNYGNFXVGQGOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c18-9-3-4-11-23-13-7-5-10-19-15(13)21-16(22)17-20-12-6-1-2-8-14(12)24-17/h1-2,5-8,10H,3-4,11H2,(H,19,21,22).
What are the key properties of N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide?
N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)-2-pyridinyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 75437713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).