N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane

C16H22N2OS — CID 143657790

IUPACN-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
SMILESCC.CC.CC#CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H10N2OS.2C2H6/c1-2-3-6-13-12(15)9-4-5-10-11(7-9)16-8-14-10;2*1-2/h4-5,7-8H,6H2,1H3,(H,13,15);2*1-2H3
InChIKeyUXVWAZDNIXCHBD-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.10
Rot. Bonds2

About N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane

N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane (PubChem CID 143657790) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane.

Molecular Properties

Compound NameN-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
PubChem CID143657790
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane
SMILESCC.CC.CC#CCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C12H10N2OS.2C2H6/c1-2-3-6-13-12(15)9-4-5-10-11(7-9)16-8-14-10;2*1-2/h4-5,7-8H,6H2,1H3,(H,13,15);2*1-2H3
InChIKeyUXVWAZDNIXCHBD-UHFFFAOYSA-N
XLogP4.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
N-(2-methylprop-2-enyl)-1,3-benzothiazole-6-carboxamide
CID 114618628
N-[3-(2-methoxyphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549139
N-(2-ethyl-2-hydroxybutyl)-1,3-benzothiazole-6-carboxamide
CID 65112231
N-[(3-but-2-ynoxy-2-fluorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 91046438
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90575791
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357
N-(cyclohexylmethyl)-1,3-benzothiazole-6-carboxamide
CID 2093191
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,3-benzothiazole-6-carboxamide
CID 103839934
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 17397618

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane?
The IUPAC name of N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane (CID 143657790) is N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane.
What is the SMILES notation for N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane?
The canonical SMILES for N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane is CC.CC.CC#CCNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane?
The InChIKey is UXVWAZDNIXCHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS.2C2H6/c1-2-3-6-13-12(15)9-4-5-10-11(7-9)16-8-14-10;2*1-2/h4-5,7-8H,6H2,1H3,(H,13,15);2*1-2H3.
What are the key properties of N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane?
N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane has a molecular weight of 290.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-1,3-benzothiazole-6-carboxamide;ethane is sourced from PubChem (CID 143657790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).