N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

C21H21ClN4O4S — CID 29071236

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H21ClN4O4S/c22-16-5-6-18-19(14-16)31-21(23-18)25(8-2-7-24-9-11-30-12-10-24)20(27)15-3-1-4-17(13-15)26(28)29/h1,3-6,13-14H,2,7-12H2
InChIKeyUEPMEESDSLTBOF-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.23
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (PubChem CID 29071236) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
PubChem CID29071236
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H21ClN4O4S/c22-16-5-6-18-19(14-16)31-21(23-18)25(8-2-7-24-9-11-30-12-10-24)20(27)15-3-1-4-17(13-15)26(28)29/h1,3-6,13-14H,2,7-12H2
InChIKeyUEPMEESDSLTBOF-UHFFFAOYSA-N
XLogP4.23
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
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-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 18581591
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 25305370
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071438
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071436
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138104
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 29137496

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (CID 29071236) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(CCCN1CCOCC1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is UEPMEESDSLTBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c22-16-5-6-18-19(14-16)31-21(23-18)25(8-2-7-24-9-11-30-12-10-24)20(27)15-3-1-4-17(13-15)26(28)29/h1,3-6,13-14H,2,7-12H2.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 460.94 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 29071236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).