2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide

C16H21N3O2S2 — CID 648089

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1
InChIInChI=1S/C16H21N3O2S2/c20-15(17-6-3-7-19-8-10-21-11-9-19)12-22-16-18-13-4-1-2-5-14(13)23-16/h1-2,4-5H,3,6-12H2,(H,17,20)
InChIKeyUKUKGRZVPFBHSU-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.23
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 648089) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID648089
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1
InChIInChI=1S/C16H21N3O2S2/c20-15(17-6-3-7-19-8-10-21-11-9-19)12-22-16-18-13-4-1-2-5-14(13)23-16/h1-2,4-5H,3,6-12H2,(H,17,20)
InChIKeyUKUKGRZVPFBHSU-UHFFFAOYSA-N
XLogP2.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Morpholino)thiobenzothiazole
CID 7619
2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
2-(4-Morpholinyldithio)benzothiazole
CID 7231
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
LDHA Inhibitor, 23
CID 57340472
N-(4-Morpholinophenyl)benzo[d]thiazole-2-carboxamide
CID 900711
(2-Amino-2-oxoethyl) 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 2087586
N-allyl-4-(1,3-benzothiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxamide
CID 3849718
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 973052
1-(2-(Benzo[D]thiazol-2-ylthio)acetyl)-4-(piperidin-1-YL)piperidine-4-carboxamide
CID 1298712

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 648089) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide is O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is UKUKGRZVPFBHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c20-15(17-6-3-7-19-8-10-21-11-9-19)12-22-16-18-13-4-1-2-5-14(13)23-16/h1-2,4-5H,3,6-12H2,(H,17,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 351.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).