N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

C20H20N4O4S — CID 9277496

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H20N4O4S/c1-22(13-19-21-16-4-2-3-5-18(16)29-19)20(25)15-12-14(24(26)27)6-7-17(15)23-8-10-28-11-9-23/h2-7,12H,8-11,13H2,1H3
InChIKeySRQYTJBLHMLYMA-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.31
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 9277496) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID9277496
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H20N4O4S/c1-22(13-19-21-16-4-2-3-5-18(16)29-19)20(25)15-12-14(24(26)27)6-7-17(15)23-8-10-28-11-9-23/h2-7,12H,8-11,13H2,1H3
InChIKeySRQYTJBLHMLYMA-UHFFFAOYSA-N
XLogP3.31
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-[(2-fluorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 30253381
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 34254494
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51241771
N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-N-ethyl-2-morpholin-4-ylbenzamide
CID 16560001
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 30019585
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 56706921
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide (CID 9277496) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is CN(Cc1nc2ccccc2s1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is SRQYTJBLHMLYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-22(13-19-21-16-4-2-3-5-18(16)29-19)20(25)15-12-14(24(26)27)6-7-17(15)23-8-10-28-11-9-23/h2-7,12H,8-11,13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 412.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 9277496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).