N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

C20H22N4O3S — CID 47011171

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-14(15-6-5-7-16(12-15)24(26)27)23(2)13-19(25)21-11-10-20-22-17-8-3-4-9-18(17)28-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)
InChIKeyUDNCHRJPCOWSNV-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.56
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (PubChem CID 47011171) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
PubChem CID47011171
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCc1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-14(15-6-5-7-16(12-15)24(26)27)23(2)13-19(25)21-11-10-20-22-17-8-3-4-9-18(17)28-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)
InChIKeyUDNCHRJPCOWSNV-UHFFFAOYSA-N
XLogP3.56
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 78817666
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 51565631
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818801
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
2-[[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100529
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18087619

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide (CID 47011171) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is CC(c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
The InChIKey is UDNCHRJPCOWSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14(15-6-5-7-16(12-15)24(26)27)23(2)13-19(25)21-11-10-20-22-17-8-3-4-9-18(17)28-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 47011171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).