N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C22H25N5O7S — CID 41346103

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C22H25N5O7S/c1-5-24(6-2)7-8-25(21(28)14-9-15(26(29)30)11-16(10-14)27(31)32)22-23-17-12-18(33-3)19(34-4)13-20(17)35-22/h9-13H,5-8H2,1-4H3
InChIKeyCVNAHEPYKZEPSB-UHFFFAOYSA-N
MW503.54 g/mol
LogP4.12
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 41346103) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID41346103
Molecular FormulaC22H25N5O7S
Molecular Weight503.54 g/mol
Exact Mass503.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc(OC)c(OC)cc2s1
InChIInChI=1S/C22H25N5O7S/c1-5-24(6-2)7-8-25(21(28)14-9-15(26(29)30)11-16(10-14)27(31)32)22-23-17-12-18(33-3)19(34-4)13-20(17)35-22/h9-13H,5-8H2,1-4H3
InChIKeyCVNAHEPYKZEPSB-UHFFFAOYSA-N
XLogP4.12
TPSA141.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44926410
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41346553
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethoxybenzamide
CID 43960022
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 43960025
4-butoxy-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41346031
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41346089
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43960021
4-benzyl-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926583
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 24892407
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 41346103) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc(OC)c(OC)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is CVNAHEPYKZEPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7S/c1-5-24(6-2)7-8-25(21(28)14-9-15(26(29)30)11-16(10-14)27(31)32)22-23-17-12-18(33-3)19(34-4)13-20(17)35-22/h9-13H,5-8H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 503.54 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 41346103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).