2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide

C15H16N4O3S — CID 99790654

IUPAC2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide
SMILESCc1nc2c(s1)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)CCC2
InChIInChI=1S/C15H16N4O3S/c1-8-17-12-3-2-4-13(14(12)23-8)18-15(20)10-7-9(19(21)22)5-6-11(10)16/h5-7,13H,2-4,16H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeySADKMBSTHCLMBN-CYBMUJFWSA-N
MW332.39 g/mol
LogP2.75
Rot. Bonds3

About 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide

2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide (PubChem CID 99790654) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide
PubChem CID99790654
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide
SMILESCc1nc2c(s1)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)CCC2
InChIInChI=1S/C15H16N4O3S/c1-8-17-12-3-2-4-13(14(12)23-8)18-15(20)10-7-9(19(21)22)5-6-11(10)16/h5-7,13H,2-4,16H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeySADKMBSTHCLMBN-CYBMUJFWSA-N
XLogP2.75
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
CID 79871473
2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
CID 102977113
N,2-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 54444371
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
2-(dimethylamino)-5-nitro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550783
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-hydroxy-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-3-nitrobenzamide
CID 102553749
N-(2-hydroxycyclohexyl)-2-methyl-5-nitrobenzamide
CID 62361086
N-cyclopentyl-2-hydrazinyl-5-nitrobenzamide
CID 62238321
2-chloro-4-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2468990
4-methyl-N-(2-oxocyclopentyl)benzamide;4-nitro-N-(2-oxocyclopentyl)benzamide
CID 123420478

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide (CID 99790654) is 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide is Cc1nc2c(s1)[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1N)CCC2.
What is the InChIKey of 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide?
The InChIKey is SADKMBSTHCLMBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-8-17-12-3-2-4-13(14(12)23-8)18-15(20)10-7-9(19(21)22)5-6-11(10)16/h5-7,13H,2-4,16H2,1H3,(H,18,20)/t13-/m1/s1.
What are the key properties of 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide?
2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide has a molecular weight of 332.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-5-nitrobenzamide is sourced from PubChem (CID 99790654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).