N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide

C19H20N4O3S — CID 9278993

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C19H20N4O3S/c1-12(18-20-15-7-5-6-8-17(15)27-18)22(4)19(24)14-11-13(23(25)26)9-10-16(14)21(2)3/h5-12H,1-4H3/t12-/m1/s1
InChIKeyDJFZENVHJQPNCE-GFCCVEGCSA-N
MW384.46 g/mol
LogP4.10
Rot. Bonds5

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide (PubChem CID 9278993) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
PubChem CID9278993
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C19H20N4O3S/c1-12(18-20-15-7-5-6-8-17(15)27-18)22(4)19(24)14-11-13(23(25)26)9-10-16(14)21(2)3/h5-12H,1-4H3/t12-/m1/s1
InChIKeyDJFZENVHJQPNCE-GFCCVEGCSA-N
XLogP4.10
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
CID 9025714
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-4-methoxy-N-methylbenzamide
CID 9469273
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 39549874
5-[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822544

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide (CID 9278993) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
The InChIKey is DJFZENVHJQPNCE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12(18-20-15-7-5-6-8-17(15)27-18)22(4)19(24)14-11-13(23(25)26)9-10-16(14)21(2)3/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide has a molecular weight of 384.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 9278993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).