N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide

C19H22N4O5S2 — CID 41348033

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1OC
InChIInChI=1S/C19H22N4O5S2/c1-21(2)8-5-9-22(18(24)15-6-7-17(29-15)23(25)26)19-20-12-10-13(27-3)14(28-4)11-16(12)30-19/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyHCZALKSFOHDPBQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.88
Rot. Bonds9

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide (PubChem CID 41348033) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
PubChem CID41348033
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide
SMILESCOc1cc2nc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1OC
InChIInChI=1S/C19H22N4O5S2/c1-21(2)8-5-9-22(18(24)15-6-7-17(29-15)23(25)26)19-20-12-10-13(27-3)14(28-4)11-16(12)30-19/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyHCZALKSFOHDPBQ-UHFFFAOYSA-N
XLogP3.88
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.88
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-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41348131
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084
5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 43958923
4-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964021
2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7525079
4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44930767
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44894517
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 43964039
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 44930776
2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348022
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 44925897
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide (CID 41348033) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)sc2cc1OC.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is HCZALKSFOHDPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-21(2)8-5-9-22(18(24)15-6-7-17(29-15)23(25)26)19-20-12-10-13(27-3)14(28-4)11-16(12)30-19/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 41348033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).