N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C22H25N5O6S — CID 41346553

IUPACN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C22H25N5O6S/c1-5-24(6-2)9-10-25(22-23-19-18(33-4)8-7-14(3)20(19)34-22)21(28)15-11-16(26(29)30)13-17(12-15)27(31)32/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyFTLPUSOKDNSTSC-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.42
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 41346553) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID41346553
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(OC)ccc(C)c2s1
InChIInChI=1S/C22H25N5O6S/c1-5-24(6-2)9-10-25(22-23-19-18(33-4)8-7-14(3)20(19)34-22)21(28)15-11-16(26(29)30)13-17(12-15)27(31)32/h7-8,11-13H,5-6,9-10H2,1-4H3
InChIKeyFTLPUSOKDNSTSC-UHFFFAOYSA-N
XLogP4.42
TPSA131.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
3,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43960282
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346465
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346103
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987
2-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41346692
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346477
2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
CID 41076432
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 74757627

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 41346553) is N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2c(OC)ccc(C)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is FTLPUSOKDNSTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-5-24(6-2)9-10-25(22-23-19-18(33-4)8-7-14(3)20(19)34-22)21(28)15-11-16(26(29)30)13-17(12-15)27(31)32/h7-8,11-13H,5-6,9-10H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 487.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 41346553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).