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

C16H17N3OS2 — CID 4819449

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CSc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H17N3OS2/c17-11-16(8-4-1-5-9-16)19-14(20)10-21-15-18-12-6-2-3-7-13(12)22-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyLFFNNHRSPMGYAS-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.73
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide (PubChem CID 4819449) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
PubChem CID4819449
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CSc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C16H17N3OS2/c17-11-16(8-4-1-5-9-16)19-14(20)10-21-15-18-12-6-2-3-7-13(12)22-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyLFFNNHRSPMGYAS-UHFFFAOYSA-N
XLogP3.73
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
CID 2809628
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879
2-(1,3-Benzothiazol-2-ylsulfanyl)acetohydrazide
CID 260532
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
5-Ethyl-6-methyl-3-((2-benzothiazolyl)ethyl)-2-pyridinone
CID 453438
2-({2-[4-(1,3-Benzothiazol-2-yl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 2738355
N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 2107270

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide (CID 4819449) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide is N#CC1(NC(=O)CSc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
The InChIKey is LFFNNHRSPMGYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c17-11-16(8-4-1-5-9-16)19-14(20)10-21-15-18-12-6-2-3-7-13(12)22-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-cyanocyclohexyl)acetamide has a molecular weight of 331.47 g/mol, XLogP of 3.73, 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)acetamide is sourced from PubChem (CID 4819449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).