N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide

C16H18N4O3S — CID 55332753

IUPACN-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCn1ccs/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C16H18N4O3S/c1-18-9-10-24-16(18)17-15(21)13-11-12(20(22)23)5-6-14(13)19-7-3-2-4-8-19/h5-6,9-11H,2-4,7-8H2,1H3/b17-16-
InChIKeyAGSSOBKNYLDYPI-MSUUIHNZSA-N
MW346.41 g/mol
LogP2.73
Rot. Bonds3

About N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide

N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 55332753) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID55332753
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCn1ccs/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C16H18N4O3S/c1-18-9-10-24-16(18)17-15(21)13-11-12(20(22)23)5-6-14(13)19-7-3-2-4-8-19/h5-6,9-11H,2-4,7-8H2,1H3/b17-16-
InChIKeyAGSSOBKNYLDYPI-MSUUIHNZSA-N
XLogP2.73
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.73
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-(3-methyl-1,3-thiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 31288535
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
N'-(cyclohexanecarbonyl)-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9272405
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide (CID 55332753) is N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide is Cn1ccs/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is AGSSOBKNYLDYPI-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-18-9-10-24-16(18)17-15(21)13-11-12(20(22)23)5-6-14(13)19-7-3-2-4-8-19/h5-6,9-11H,2-4,7-8H2,1H3/b17-16-.
What are the key properties of N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide?
N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 346.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-thiazol-2-ylidene)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 55332753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).