N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine

C20H22N4O4S — CID 56574077

IUPACN-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccc(OCCN4CCOCC4)c3)sc2c1
InChIInChI=1S/C20H22N4O4S/c25-24(26)16-4-5-18-19(13-16)29-20(22-18)21-14-15-2-1-3-17(12-15)28-11-8-23-6-9-27-10-7-23/h1-5,12-13H,6-11,14H2,(H,21,22)
InChIKeyPPSMTKAACDUTCO-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.53
Rot. Bonds8

About N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine

N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56574077) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56574077
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NCc3cccc(OCCN4CCOCC4)c3)sc2c1
InChIInChI=1S/C20H22N4O4S/c25-24(26)16-4-5-18-19(13-16)29-20(22-18)21-14-15-2-1-3-17(12-15)28-11-8-23-6-9-27-10-7-23/h1-5,12-13H,6-11,14H2,(H,21,22)
InChIKeyPPSMTKAACDUTCO-UHFFFAOYSA-N
XLogP3.53
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
[4-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 52764738
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
CID 87379376
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987
7-N-ethyl-4-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-nitroquinazoline-4,7-diamine
CID 21465428
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982
6-nitro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 56575171
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56574077) is N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine is O=[N+]([O-])c1ccc2nc(NCc3cccc(OCCN4CCOCC4)c3)sc2c1.
What is the InChIKey of N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is PPSMTKAACDUTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-24(26)16-4-5-18-19(13-16)29-20(22-18)21-14-15-2-1-3-17(12-15)28-11-8-23-6-9-27-10-7-23/h1-5,12-13H,6-11,14H2,(H,21,22).
What are the key properties of N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 414.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56574077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).