N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid

C13H14N4O2S2 — CID 172824956

IUPACN-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
SMILESN#CS.O=C(Nc1nc2ccccc2s1)N1CCOCC1
InChIInChI=1S/C12H13N3O2S.CHNS/c16-12(15-5-7-17-8-6-15)14-11-13-9-3-1-2-4-10(9)18-11;2-1-3/h1-4H,5-8H2,(H,13,14,16);3H
InChIKeyUSRVGLKIZQPYLD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.56
Rot. Bonds1

About N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid

N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid (PubChem CID 172824956) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
PubChem CID172824956
Molecular FormulaC13H14N4O2S2
Molecular Weight322.41 g/mol
Exact Mass322.06
IUPAC NameN-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
SMILESN#CS.O=C(Nc1nc2ccccc2s1)N1CCOCC1
InChIInChI=1S/C12H13N3O2S.CHNS/c16-12(15-5-7-17-8-6-15)14-11-13-9-3-1-2-4-10(9)18-11;2-1-3/h1-4H,5-8H2,(H,13,14,16);3H
InChIKeyUSRVGLKIZQPYLD-UHFFFAOYSA-N
XLogP2.56
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605443
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
N-(1,3-benzothiazol-2-yl)-4-pyrrol-1-ylpiperidine-1-carboxamide
CID 75418516
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947
N-(1,3-benzothiazol-2-yl)-4-(4-hydroxybenzoyl)piperidine-1-carboxamide
CID 51324893
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
N-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)morpholine-4-carboxamide
CID 126783807
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589
N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395725

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid?
The IUPAC name of N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid (CID 172824956) is N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid is N#CS.O=C(Nc1nc2ccccc2s1)N1CCOCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid?
The InChIKey is USRVGLKIZQPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S.CHNS/c16-12(15-5-7-17-8-6-15)14-11-13-9-3-1-2-4-10(9)18-11;2-1-3/h1-4H,5-8H2,(H,13,14,16);3H.
What are the key properties of N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid?
N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid has a molecular weight of 322.41 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid is sourced from PubChem (CID 172824956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).