N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide

C22H17N5O4S2 — CID 30461208

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
InChIInChI=1S/C22H17N5O4S2/c1-31-16-4-5-17-19(13-16)33-22(24-17)26(10-9-25-8-2-7-23-25)21(28)20-12-14-11-15(27(29)30)3-6-18(14)32-20/h2-8,11-13H,9-10H2,1H3
InChIKeyCQHYOLYOKCWBCD-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.97
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 30461208) has the molecular formula C22H17N5O4S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID30461208
Molecular FormulaC22H17N5O4S2
Molecular Weight479.54 g/mol
Exact Mass479.07
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1
InChIInChI=1S/C22H17N5O4S2/c1-31-16-4-5-17-19(13-16)33-22(24-17)26(10-9-25-8-2-7-23-25)21(28)20-12-14-11-15(27(29)30)3-6-18(14)32-20/h2-8,11-13H,9-10H2,1H3
InChIKeyCQHYOLYOKCWBCD-UHFFFAOYSA-N
XLogP4.97
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.97
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'}

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44930877
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461595
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43959508
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 44923471
N-(1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30460139
2-(1,3-dioxoisoindol-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461001
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41347084
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 43960353
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 29070314

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide (CID 30461208) is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide is COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CQHYOLYOKCWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S2/c1-31-16-4-5-17-19(13-16)33-22(24-17)26(10-9-25-8-2-7-23-25)21(28)20-12-14-11-15(27(29)30)3-6-18(14)32-20/h2-8,11-13H,9-10H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).