N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide

C22H23ClN4O5S — CID 43997717

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H23ClN4O5S/c1-31-18-7-6-17(23)21-20(18)24-22(33-21)26(9-8-25-10-12-32-13-11-25)19(28)14-15-2-4-16(5-3-15)27(29)30/h2-7H,8-14H2,1H3
InChIKeyLRWGYRITJWTTPE-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.77
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide (PubChem CID 43997717) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
PubChem CID43997717
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C22H23ClN4O5S/c1-31-18-7-6-17(23)21-20(18)24-22(33-21)26(9-8-25-10-12-32-13-11-25)19(28)14-15-2-4-16(5-3-15)27(29)30/h2-7H,8-14H2,1H3
InChIKeyLRWGYRITJWTTPE-UHFFFAOYSA-N
XLogP3.77
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44917768
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 25319852
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 18583416
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963028
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997087
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 30607780
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide (CID 43997717) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide?
The InChIKey is LRWGYRITJWTTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-31-18-7-6-17(23)21-20(18)24-22(33-21)26(9-8-25-10-12-32-13-11-25)19(28)14-15-2-4-16(5-3-15)27(29)30/h2-7H,8-14H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide has a molecular weight of 490.97 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43997717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).