2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide

C18H18N4O3S — CID 9047772

IUPAC2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3S/c1-12(18-20-15-8-3-4-9-16(15)26-18)21(2)11-17(23)19-13-6-5-7-14(10-13)22(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)/t12-/m1/s1
InChIKeyLKMGJVFCEDQAEZ-GFCCVEGCSA-N
MW370.43 g/mol
LogP3.84
Rot. Bonds6

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

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide (PubChem CID 9047772) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
PubChem CID9047772
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3S/c1-12(18-20-15-8-3-4-9-16(15)26-18)21(2)11-17(23)19-13-6-5-7-14(10-13)22(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)/t12-/m1/s1
InChIKeyLKMGJVFCEDQAEZ-GFCCVEGCSA-N
XLogP3.84
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.84
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-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-cyanophenyl)acetamide
CID 9047529
3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8805097
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide (CID 9047772) is 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide is C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
The InChIKey is LKMGJVFCEDQAEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-12(18-20-15-8-3-4-9-16(15)26-18)21(2)11-17(23)19-13-6-5-7-14(10-13)22(24)25/h3-10,12H,11H2,1-2H3,(H,19,23)/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide?
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 9047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).