4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

C20H20N4O3S — CID 112839749

IUPAC4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3S/c1-13-12-15(6-7-17(13)24(26)27)21-20(25)23-10-8-14(9-11-23)19-22-16-4-2-3-5-18(16)28-19/h2-7,12,14H,8-11H2,1H3,(H,21,25)
InChIKeyGLGUGJKERJGKFY-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.92
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (PubChem CID 112839749) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
PubChem CID112839749
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O3S/c1-13-12-15(6-7-17(13)24(26)27)21-20(25)23-10-8-14(9-11-23)19-22-16-4-2-3-5-18(16)28-19/h2-7,12,14H,8-11H2,1H3,(H,21,25)
InChIKeyGLGUGJKERJGKFY-UHFFFAOYSA-N
XLogP4.92
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 27869090
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 27782474
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]methanone
CID 27782438
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 3277806
2-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 35306084
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (CID 112839749) is 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is GLGUGJKERJGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-12-15(6-7-17(13)24(26)27)21-20(25)23-10-8-14(9-11-23)19-22-16-4-2-3-5-18(16)28-19/h2-7,12,14H,8-11H2,1H3,(H,21,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 112839749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).