N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide

C25H35N3OS — CID 167016909

IUPACN-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(C#N)CC(CCCCCCCC)NC(=O)CCc1nc2ccc(CC)cc2s1
InChIInChI=1S/C25H35N3OS/c1-4-6-7-8-9-10-11-21(16-19(3)18-26)27-24(29)14-15-25-28-22-13-12-20(5-2)17-23(22)30-25/h12-13,17,21H,3-11,14-16H2,1-2H3,(H,27,29)
InChIKeyHKCRWJNKKQTCNN-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.50
Rot. Bonds14

About N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide

N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 167016909) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID167016909
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC NameN-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
SMILESC=C(C#N)CC(CCCCCCCC)NC(=O)CCc1nc2ccc(CC)cc2s1
InChIInChI=1S/C25H35N3OS/c1-4-6-7-8-9-10-11-21(16-19(3)18-26)27-24(29)14-15-25-28-22-13-12-20(5-2)17-23(22)30-25/h12-13,17,21H,3-11,14-16H2,1-2H3,(H,27,29)
InChIKeyHKCRWJNKKQTCNN-UHFFFAOYSA-N
XLogP6.50
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile
CID 142454852
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
CID 142442834
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
6-amino-N-benzhydrylhexanamide;N-(1-cyclopentylethyl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide;formamide;propanamide
CID 142442577
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
CID 120615697
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide
CID 158106707
2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole
CID 58729688
butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal
CID 142454570
2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
CID 167016906

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide (CID 167016909) is N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide is C=C(C#N)CC(CCCCCCCC)NC(=O)CCc1nc2ccc(CC)cc2s1.
What is the InChIKey of N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is HKCRWJNKKQTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-4-6-7-8-9-10-11-21(16-19(3)18-26)27-24(29)14-15-25-28-22-13-12-20(5-2)17-23(22)30-25/h12-13,17,21H,3-11,14-16H2,1-2H3,(H,27,29).
What are the key properties of N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide?
N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 425.64 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 167016909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).