N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

C21H24N4O5S — CID 19241810

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCC12CCC(C(=O)N(CCCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C1=O)C2(C)C
InChIInChI=1S/C21H24N4O5S/c1-20(2)13-8-9-21(20,3)18(28)24(17(13)27)10-4-5-16(26)23-19-22-14-7-6-12(25(29)30)11-15(14)31-19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,22,23,26)
InChIKeyKJPFQTNGEMAGNQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.73
Rot. Bonds6

About N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide

N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (PubChem CID 19241810) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
PubChem CID19241810
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
SMILESCC12CCC(C(=O)N(CCCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C1=O)C2(C)C
InChIInChI=1S/C21H24N4O5S/c1-20(2)13-8-9-21(20,3)18(28)24(17(13)27)10-4-5-16(26)23-19-22-14-7-6-12(25(29)30)11-15(14)31-19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,22,23,26)
InChIKeyKJPFQTNGEMAGNQ-UHFFFAOYSA-N
XLogP3.73
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide 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

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241811
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241899
N-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241390
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242019

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide (CID 19241810) is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is CC12CCC(C(=O)N(CCCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C1=O)C2(C)C.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
The InChIKey is KJPFQTNGEMAGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-20(2)13-8-9-21(20,3)18(28)24(17(13)27)10-4-5-16(26)23-19-22-14-7-6-12(25(29)30)11-15(14)31-19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,22,23,26).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide has a molecular weight of 444.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide is sourced from PubChem (CID 19241810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).