2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide

C19H20N4O3S — CID 9047943

IUPAC2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O3S/c1-12-8-9-14(23(25)26)10-16(12)20-18(24)11-22(3)13(2)19-21-15-6-4-5-7-17(15)27-19/h4-10,13H,11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyNLBWAQSGRLMJQH-ZDUSSCGKSA-N
MW384.46 g/mol
LogP4.14
Rot. Bonds6

About 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 9047943) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID9047943
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O3S/c1-12-8-9-14(23(25)26)10-16(12)20-18(24)11-22(3)13(2)19-21-15-6-4-5-7-17(15)27-19/h4-10,13H,11H2,1-3H3,(H,20,24)/t13-/m0/s1
InChIKeyNLBWAQSGRLMJQH-ZDUSSCGKSA-N
XLogP4.14
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.14
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

2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
methyl 3-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 9048110
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 9047863
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
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-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8805123
2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119912691
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 9047943) is 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is NLBWAQSGRLMJQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12-8-9-14(23(25)26)10-16(12)20-18(24)11-22(3)13(2)19-21-15-6-4-5-7-17(15)27-19/h4-10,13H,11H2,1-3H3,(H,20,24)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 9047943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).