2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide

C17H19N3OS2 — CID 4819450

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H19N3OS2/c1-12(15(21)20-17(11-18)9-5-2-6-10-17)22-16-19-13-7-3-4-8-14(13)23-16/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyJXBLCSJAPDBICB-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.12
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide (PubChem CID 4819450) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
PubChem CID4819450
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H19N3OS2/c1-12(15(21)20-17(11-18)9-5-2-6-10-17)22-16-19-13-7-3-4-8-14(13)23-16/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyJXBLCSJAPDBICB-UHFFFAOYSA-N
XLogP4.12
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4881139
(2S)-N-(1-adamantyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
CID 7756895
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8011820
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8857545
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532258
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide (CID 4819450) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide is CC(Sc1nc2ccccc2s1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is JXBLCSJAPDBICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-12(15(21)20-17(11-18)9-5-2-6-10-17)22-16-19-13-7-3-4-8-14(13)23-16/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 345.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 4819450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).