N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide

C19H20N4O4S2 — CID 18583040

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C19H20N4O4S2/c1-13-3-2-4-14-17(13)20-19(29-14)22(8-7-21-9-11-27-12-10-21)18(24)15-5-6-16(28-15)23(25)26/h2-6H,7-12H2,1H3
InChIKeyYBUJVZHOMZJDNB-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.55
Rot. Bonds6

About N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide (PubChem CID 18583040) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
PubChem CID18583040
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C19H20N4O4S2/c1-13-3-2-4-14-17(13)20-19(29-14)22(8-7-21-9-11-27-12-10-21)18(24)15-5-6-16(28-15)23(25)26/h2-6H,7-12H2,1H3
InChIKeyYBUJVZHOMZJDNB-UHFFFAOYSA-N
XLogP3.55
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583430
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073197
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 29138189
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137466
5-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 29138649
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 18583127
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 18583062
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900165
5-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583130

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide (CID 18583040) is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide is Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is YBUJVZHOMZJDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-13-3-2-4-14-17(13)20-19(29-14)22(8-7-21-9-11-27-12-10-21)18(24)15-5-6-16(28-15)23(25)26/h2-6H,7-12H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18583040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).