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

C19H19ClN4O5S — CID 18581664

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H19ClN4O5S/c20-13-3-1-4-15-17(13)21-19(30-15)23(8-2-7-22-9-11-28-12-10-22)18(25)14-5-6-16(29-14)24(26)27/h1,3-6H,2,7-12H2
InChIKeyJMOXXVNIMWTQBM-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.82
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide (PubChem CID 18581664) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
PubChem CID18581664
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C19H19ClN4O5S/c20-13-3-1-4-15-17(13)21-19(30-15)23(8-2-7-22-9-11-28-12-10-22)18(25)14-5-6-16(29-14)24(26)27/h1,3-6H,2,7-12H2
InChIKeyJMOXXVNIMWTQBM-UHFFFAOYSA-N
XLogP3.82
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.82
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-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 18581656
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851392
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29069865
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29138125
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758
2-(benzenesulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 43998713

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide (CID 18581664) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide is O=C(c1ccc([N+](=O)[O-])o1)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide?
The InChIKey is JMOXXVNIMWTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S/c20-13-3-1-4-15-17(13)21-19(30-15)23(8-2-7-22-9-11-28-12-10-22)18(25)14-5-6-16(29-14)24(26)27/h1,3-6H,2,7-12H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide has a molecular weight of 450.90 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 18581664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).