[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide

C19H16N4OS — CID 172760721

IUPAC[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide
SMILESN#CNC(C(=O)N1CCCc2ccccc21)c1nc2ccccc2s1
InChIInChI=1S/C19H16N4OS/c20-12-21-17(18-22-14-8-2-4-10-16(14)25-18)19(24)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,17,21H,5,7,11H2
InChIKeyLQMDYSUJCMUWGC-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.39
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide

[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide (PubChem CID 172760721) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide
PubChem CID172760721
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide
SMILESN#CNC(C(=O)N1CCCc2ccccc21)c1nc2ccccc2s1
InChIInChI=1S/C19H16N4OS/c20-12-21-17(18-22-14-8-2-4-10-16(14)25-18)19(24)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,17,21H,5,7,11H2
InChIKeyLQMDYSUJCMUWGC-UHFFFAOYSA-N
XLogP3.39
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90604006
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 90609321
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9206680
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-1H-indole-2-carboxamide
CID 93077064
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 70362593
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110451226
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide (CID 172760721) is [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide is N#CNC(C(=O)N1CCCc2ccccc21)c1nc2ccccc2s1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide?
The InChIKey is LQMDYSUJCMUWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c20-12-21-17(18-22-14-8-2-4-10-16(14)25-18)19(24)23-11-5-7-13-6-1-3-9-15(13)23/h1-4,6,8-10,17,21H,5,7,11H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide?
[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide has a molecular weight of 348.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide is sourced from PubChem (CID 172760721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).