N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C21H22N4O3S — CID 34254494

IUPACN-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O3S/c1-14-9-11-24(12-10-14)18-8-7-15(25(27)28)13-16(18)20(26)23(2)21-22-17-5-3-4-6-19(17)29-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeySFQIDWPGPNJUQT-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.72
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 34254494) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID34254494
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O3S/c1-14-9-11-24(12-10-14)18-8-7-15(25(27)28)13-16(18)20(26)23(2)21-22-17-5-3-4-6-19(17)29-21/h3-8,13-14H,9-12H2,1-2H3
InChIKeySFQIDWPGPNJUQT-UHFFFAOYSA-N
XLogP4.72
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55653108
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 27788198
N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 110878608
2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991509
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 26071920
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 97020028
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-1H-indole-3-carbohydrazide
CID 27691538

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 34254494) is N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N(C)c2nc3ccccc3s2)CC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is SFQIDWPGPNJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-9-11-24(12-10-14)18-8-7-15(25(27)28)13-16(18)20(26)23(2)21-22-17-5-3-4-6-19(17)29-21/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 410.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 34254494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).