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

C20H22N4O3S — CID 56573944

IUPACN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCC1CN(Cc2cccc(CNc3nc4ccc([N+](=O)[O-])cc4s3)c2)CCO1
InChIInChI=1S/C20H22N4O3S/c1-14-12-23(7-8-27-14)13-16-4-2-3-15(9-16)11-21-20-22-18-6-5-17(24(25)26)10-19(18)28-20/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,21,22)
InChIKeyCSULKJIOWPXKJQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.04
Rot. Bonds6

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

N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine (PubChem CID 56573944) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
PubChem CID56573944
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
SMILESCC1CN(Cc2cccc(CNc3nc4ccc([N+](=O)[O-])cc4s3)c2)CCO1
InChIInChI=1S/C20H22N4O3S/c1-14-12-23(7-8-27-14)13-16-4-2-3-15(9-16)11-21-20-22-18-6-5-17(24(25)26)10-19(18)28-20/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,21,22)
InChIKeyCSULKJIOWPXKJQ-UHFFFAOYSA-N
XLogP4.04
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
4-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
CID 133389364
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
N-(1-benzylpyrrolidin-3-yl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575552
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393721
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 47900135
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
6-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 56574095
2-amino-2-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119864244
N-[3-[[(6-nitro-1,3-benzothiazol-2-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56556987

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine (CID 56573944) is N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine is CC1CN(Cc2cccc(CNc3nc4ccc([N+](=O)[O-])cc4s3)c2)CCO1.
What is the InChIKey of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
The InChIKey is CSULKJIOWPXKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-12-23(7-8-27-14)13-16-4-2-3-15(9-16)11-21-20-22-18-6-5-17(24(25)26)10-19(18)28-20/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,21,22).
What are the key properties of N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine?
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine has a molecular weight of 398.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56573944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).