2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide

C21H23N5O5S — CID 16963330

IUPAC2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H23N5O5S/c1-30-9-6-22-17-5-3-15(26(28)29)13-16(17)20(27)23-14-2-4-18-19(12-14)32-21(24-18)25-7-10-31-11-8-25/h2-5,12-13,22H,6-11H2,1H3,(H,23,27)
InChIKeyUCDAYUHNLGZACV-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.35
Rot. Bonds8

About 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide

2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide (PubChem CID 16963330) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
PubChem CID16963330
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H23N5O5S/c1-30-9-6-22-17-5-3-15(26(28)29)13-16(17)20(27)23-14-2-4-18-19(12-14)32-21(24-18)25-7-10-31-11-8-25/h2-5,12-13,22H,6-11H2,1H3,(H,23,27)
InChIKeyUCDAYUHNLGZACV-UHFFFAOYSA-N
XLogP3.35
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963205
2,4,5-trimethoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 17493258
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
CID 16622823
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364240
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963092
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
CID 39761652
4-(methoxymethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 120640187
4-chloro-2-fluoro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 25499411

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide (CID 16963330) is 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
The InChIKey is UCDAYUHNLGZACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-30-9-6-22-17-5-3-15(26(28)29)13-16(17)20(27)23-14-2-4-18-19(12-14)32-21(24-18)25-7-10-31-11-8-25/h2-5,12-13,22H,6-11H2,1H3,(H,23,27).
What are the key properties of 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide?
2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide has a molecular weight of 457.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 16963330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).