N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide

C17H19N3O2S — CID 74551313

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C17H19N3O2S/c1-2-3-4-5-16(21)18-13-6-7-14-15(12-13)23-17(19-14)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyXWWPVRWHUQFUPT-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.20
Rot. Bonds4

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide (PubChem CID 74551313) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
PubChem CID74551313
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C17H19N3O2S/c1-2-3-4-5-16(21)18-13-6-7-14-15(12-13)23-17(19-14)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyXWWPVRWHUQFUPT-UHFFFAOYSA-N
XLogP3.20
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
(2R)-2-(carbamoylamino)-3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 34186868
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 39761645
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
2,4,5-trimethoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 17493258
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide (CID 74551313) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide is CC=CC=CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide?
The InChIKey is XWWPVRWHUQFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-2-3-4-5-16(21)18-13-6-7-14-15(12-13)23-17(19-14)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3,(H,18,21).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide has a molecular weight of 329.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide is sourced from PubChem (CID 74551313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).