N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C21H22N4O6S2 — CID 4049492

IUPACN-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n(C)c12
InChIInChI=1S/C21H22N4O6S2/c1-23-19-17(31-2)12-15(25(27)28)13-18(19)32-21(23)22-20(26)14-6-8-16(9-7-14)33(29,30)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3/b22-21-
InChIKeyVSSFWNCDJKCYIU-DQRAZIAOSA-N
MW490.56 g/mol
LogP3.07
Rot. Bonds5

About N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4049492) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID4049492
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC NameN-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n(C)c12
InChIInChI=1S/C21H22N4O6S2/c1-23-19-17(31-2)12-15(25(27)28)13-18(19)32-21(23)22-20(26)14-6-8-16(9-7-14)33(29,30)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3/b22-21-
InChIKeyVSSFWNCDJKCYIU-DQRAZIAOSA-N
XLogP3.07
TPSA124.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide 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-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235566
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5082807
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 41136909
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18572807
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4111010
N-(3-ethyl-4,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3523430

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 4049492) is N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is COc1cc([N+](=O)[O-])cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n(C)c12.
What is the InChIKey of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is VSSFWNCDJKCYIU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-23-19-17(31-2)12-15(25(27)28)13-18(19)32-21(23)22-20(26)14-6-8-16(9-7-14)33(29,30)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3/b22-21-.
What are the key properties of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 490.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4049492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).