N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide

C16H20N4OS — CID 44600248

IUPACN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
SMILESCNCCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIInChI=1S/C16H20N4OS/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19)
InChIKeyBJGPKICVFJPRCS-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.45
Rot. Bonds5

About N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide (PubChem CID 44600248) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
PubChem CID44600248
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
SMILESCNCCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21
InChIInChI=1S/C16H20N4OS/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19)
InChIKeyBJGPKICVFJPRCS-UHFFFAOYSA-N
XLogP2.45
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
CID 44546584
2-(7-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84625093
bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
CID 158287401
2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
CID 44600245
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
CID 158730237
N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]furan-2-carboximidamide
CID 15951405
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]furan-2-carboxamide
CID 110788529
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22577779
N'-[3-[(E)-1-(dimethylamino)pent-2-en-3-yl]-1H-indol-5-yl]furan-2-carboximidamide
CID 143475935
N'-[2-amino-6-[2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]ethylamino]-5-methanimidoylpyrimidin-4-yl]furan-2-carboximidamide
CID 143127631

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide?
The IUPAC name of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide (CID 44600248) is N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide?
The canonical SMILES for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide is CNCCN1CCSc2cc(/N=C(\N)c3ccco3)ccc21.
What is the InChIKey of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide?
The InChIKey is BJGPKICVFJPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-18-6-7-20-8-10-22-15-11-12(4-5-13(15)20)19-16(17)14-3-2-9-21-14/h2-5,9,11,18H,6-8,10H2,1H3,(H2,17,19).
What are the key properties of N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide?
N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide has a molecular weight of 316.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide is sourced from PubChem (CID 44600248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).