N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide

C20H20N4OS2 — CID 23886607

IUPACN-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide
SMILESCCCCc1ccc(C#N)c(SC(C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C20H20N4OS2/c1-3-4-7-15-11-10-14(12-21)19(22-15)26-13(2)18(25)24-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,23,24,25)
InChIKeyGVHUDCURUNXXME-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.02
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide (PubChem CID 23886607) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide
PubChem CID23886607
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide
SMILESCCCCc1ccc(C#N)c(SC(C)C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C20H20N4OS2/c1-3-4-7-15-11-10-14(12-21)19(22-15)26-13(2)18(25)24-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,23,24,25)
InChIKeyGVHUDCURUNXXME-UHFFFAOYSA-N
XLogP5.02
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide with MolForge

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Related Compounds

2-[4-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid
CID 23101061
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
N-(4-acetamidophenyl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanamide
CID 23998194
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25044931
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23857912
N-(1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712329
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685853
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
ethyl 5-[2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]butanoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 23885643
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22782706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide (CID 23886607) is N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide is CCCCc1ccc(C#N)c(SC(C)C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide?
The InChIKey is GVHUDCURUNXXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-3-4-7-15-11-10-14(12-21)19(22-15)26-13(2)18(25)24-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-11,13H,3-4,7H2,1-2H3,(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide has a molecular weight of 396.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(6-butyl-3-cyano-2-pyridinyl)sulfanyl]propanamide is sourced from PubChem (CID 23886607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).