N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

C19H22N4O4S — CID 7511177

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C19H22N4O4S/c1-4-21(5-2)10-11-22(18(24)15-8-9-17(27-15)23(25)26)19-20-14-7-6-13(3)12-16(14)28-19/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyRAWPUIAFBLDCPK-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.09
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 7511177) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID7511177
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccc(C)cc2s1
InChIInChI=1S/C19H22N4O4S/c1-4-21(5-2)10-11-22(18(24)15-8-9-17(27-15)23(25)26)19-20-14-7-6-13(3)12-16(14)28-19/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyRAWPUIAFBLDCPK-UHFFFAOYSA-N
XLogP4.09
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925046
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507353
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
CID 44944462
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344097
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
CID 41363521
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925009

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide (CID 7511177) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccc(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is RAWPUIAFBLDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-21(5-2)10-11-22(18(24)15-8-9-17(27-15)23(25)26)19-20-14-7-6-13(3)12-16(14)28-19/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 7511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).