N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C21H24N4O3S — CID 7512791

IUPACN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C21H24N4O3S/c1-14-11-15(2)19-18(12-14)22-21(29-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28/h5,7-8,11-13H,6,9-10H2,1-4H3
InChIKeyCYKNECCVYCATRA-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.42
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 7512791) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID7512791
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C21H24N4O3S/c1-14-11-15(2)19-18(12-14)22-21(29-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28/h5,7-8,11-13H,6,9-10H2,1-4H3
InChIKeyCYKNECCVYCATRA-UHFFFAOYSA-N
XLogP4.42
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41344541
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44931026
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43964268
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
3-butoxy-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964256
2-chloro-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41344539
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 41076545
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 7512791) is N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is CYKNECCVYCATRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-11-15(2)19-18(12-14)22-21(29-19)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28/h5,7-8,11-13H,6,9-10H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 412.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 7512791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).