4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide

C21H25N3O3S — CID 16960919

IUPAC4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3S/c1-3-10-23(15-18-7-5-12-28-18)21(25)17-8-9-19(20(13-17)24(26)27)22-11-4-6-16(2)14-22/h3,5,7-9,12-13,16H,1,4,6,10-11,14-15H2,2H3
InChIKeyNYZOYXNCYJBQGD-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.72
Rot. Bonds7

About 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide

4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 16960919) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
PubChem CID16960919
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3S/c1-3-10-23(15-18-7-5-12-28-18)21(25)17-8-9-19(20(13-17)24(26)27)22-11-4-6-16(2)14-22/h3,5,7-9,12-13,16H,1,4,6,10-11,14-15H2,2H3
InChIKeyNYZOYXNCYJBQGD-UHFFFAOYSA-N
XLogP4.72
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
4-bromo-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801601
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
N-(2-methoxyethyl)-3-nitro-4-piperidin-1-yl-N-(thiophen-2-ylmethyl)benzamide
CID 18121936
4-(azepan-1-yl)-N-(2-methoxyethyl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18121935
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753846
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide (CID 16960919) is 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide is C=CCN(Cc1cccs1)C(=O)c1ccc(N2CCCC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is NYZOYXNCYJBQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-10-23(15-18-7-5-12-28-18)21(25)17-8-9-19(20(13-17)24(26)27)22-11-4-6-16(2)14-22/h3,5,7-9,12-13,16H,1,4,6,10-11,14-15H2,2H3.
What are the key properties of 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide?
4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 399.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 16960919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).