N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide

C23H27N5O3S — CID 43961755

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N5O3S/c1-25(2)14-15-27(23-24-18-8-4-5-9-21(18)32-23)22(29)17-10-11-19(20(16-17)28(30)31)26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3
InChIKeyZRUZDNHEKBSGMF-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.40
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43961755) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID43961755
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCN(C)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C23H27N5O3S/c1-25(2)14-15-27(23-24-18-8-4-5-9-21(18)32-23)22(29)17-10-11-19(20(16-17)28(30)31)26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3
InChIKeyZRUZDNHEKBSGMF-UHFFFAOYSA-N
XLogP4.40
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
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'}

Analyze N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide 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-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961783
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43961891
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43964975
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43962351
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43962541
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43962189
N-(4-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-2-ylmethyl)benzamide
CID 43987196
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 43967618
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 43961755) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide is CN(C)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is ZRUZDNHEKBSGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-25(2)14-15-27(23-24-18-8-4-5-9-21(18)32-23)22(29)17-10-11-19(20(16-17)28(30)31)26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 453.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43961755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).