N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

C21H22N4O3S — CID 43988747

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C21H22N4O3S/c1-13-10-16-19(11-14(13)2)29-21(22-16)23-20(26)15-6-7-17(18(12-15)25(27)28)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23,26)
InChIKeyJEKOJWHJBGAGCL-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.06
Rot. Bonds4

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43988747) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID43988747
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C21H22N4O3S/c1-13-10-16-19(11-14(13)2)29-21(22-16)23-20(26)15-6-7-17(18(12-15)25(27)28)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23,26)
InChIKeyJEKOJWHJBGAGCL-UHFFFAOYSA-N
XLogP5.06
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.06
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'}

Analyze N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-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]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43989625
4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17115047
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26251688
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 43988747) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is Cc1cc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is JEKOJWHJBGAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-10-16-19(11-14(13)2)29-21(22-16)23-20(26)15-6-7-17(18(12-15)25(27)28)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,23,26).
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 410.50 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43988747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).