N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

C22H23ClN4O4S — CID 29073169

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H23ClN4O4S/c1-15-3-8-18(23)20-19(15)24-22(32-20)26(10-2-9-25-11-13-31-14-12-25)21(28)16-4-6-17(7-5-16)27(29)30/h3-8H,2,9-14H2,1H3
InChIKeyAHHCSLKLOYTOAY-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.54
Rot. Bonds7

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (PubChem CID 29073169) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
PubChem CID29073169
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H23ClN4O4S/c1-15-3-8-18(23)20-19(15)24-22(32-20)26(10-2-9-25-11-13-31-14-12-25)21(28)16-4-6-17(7-5-16)27(29)30/h3-8H,2,9-14H2,1H3
InChIKeyAHHCSLKLOYTOAY-UHFFFAOYSA-N
XLogP4.54
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.54
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073197
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999643
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900540
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29138610
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715485
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrazine-2-carboxamide
CID 43998363
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
CID 43997717
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195204

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide (CID 29073169) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
The InChIKey is AHHCSLKLOYTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-15-3-8-18(23)20-19(15)24-22(32-20)26(10-2-9-25-11-13-31-14-12-25)21(28)16-4-6-17(7-5-16)27(29)30/h3-8H,2,9-14H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide has a molecular weight of 474.97 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 29073169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).