3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide

C22H24N4O3S — CID 108737916

IUPAC3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O3S/c1-14-7-9-25(10-8-14)13-16-3-5-18-20(12-16)30-22(23-18)24-21(27)17-4-6-19(26(28)29)15(2)11-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,24,27)
InChIKeyNQNHKLKKZCVHMB-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.00
Rot. Bonds5

About 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide

3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide (PubChem CID 108737916) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
PubChem CID108737916
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O3S/c1-14-7-9-25(10-8-14)13-16-3-5-18-20(12-16)30-22(23-18)24-21(27)17-4-6-19(26(28)29)15(2)11-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,24,27)
InChIKeyNQNHKLKKZCVHMB-UHFFFAOYSA-N
XLogP5.00
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 55.00
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'}

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Related Compounds

3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108760791
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108809057
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-1-benzofuran-2-carboxamide
CID 108811464
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108782357
4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108775593

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide (CID 108737916) is 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide?
The InChIKey is NQNHKLKKZCVHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-7-9-25(10-8-14)13-16-3-5-18-20(12-16)30-22(23-18)24-21(27)17-4-6-19(26(28)29)15(2)11-17/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,23,24,27).
What are the key properties of 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide?
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide has a molecular weight of 424.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 108737916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).