N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide

C20H21ClN4O4S2 — CID 29073197

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C20H21ClN4O4S2/c1-13-3-4-14(21)18-17(13)22-20(31-18)24(8-2-7-23-9-11-29-12-10-23)19(26)15-5-6-16(30-15)25(27)28/h3-6H,2,7-12H2,1H3
InChIKeyQAWPRPMCMIJHOY-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.60
Rot. Bonds7

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide (PubChem CID 29073197) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
PubChem CID29073197
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
InChIInChI=1S/C20H21ClN4O4S2/c1-13-3-4-14(21)18-17(13)22-20(31-18)24(8-2-7-23-9-11-29-12-10-23)19(26)15-5-6-16(30-15)25(27)28/h3-6H,2,7-12H2,1H3
InChIKeyQAWPRPMCMIJHOY-UHFFFAOYSA-N
XLogP4.60
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.60
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583430
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583040
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 18583405
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18581902
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 43997461
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715485
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrazine-2-carboxamide
CID 43998363
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999643
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195204
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900540

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide (CID 29073197) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide is Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is QAWPRPMCMIJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-13-3-4-14(21)18-17(13)22-20(31-18)24(8-2-7-23-9-11-29-12-10-23)19(26)15-5-6-16(30-15)25(27)28/h3-6H,2,7-12H2,1H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 29073197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).