2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one

C20H25N3O3S — CID 119107964

IUPAC2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C20H25N3O3S/c1-14(2)20(24)22-11-9-16(10-12-22)21-13-18-7-8-19(27-18)15-3-5-17(6-4-15)23(25)26/h3-8,14,16,21H,9-13H2,1-2H3
InChIKeyQKBYQOAGRBPLGY-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.06
Rot. Bonds6

About 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one (PubChem CID 119107964) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
PubChem CID119107964
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C20H25N3O3S/c1-14(2)20(24)22-11-9-16(10-12-22)21-13-18-7-8-19(27-18)15-3-5-17(6-4-15)23(25)26/h3-8,14,16,21H,9-13H2,1-2H3
InChIKeyQKBYQOAGRBPLGY-UHFFFAOYSA-N
XLogP4.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.06
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

N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]oxan-3-amine
CID 119124513
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 63000805
1-[4-[(4-ethylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434832
1-[4-[(2-hydroxy-5-methylphenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 63324768
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040989
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
1-[4-[(3-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434840
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119560909

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one (CID 119107964) is 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(NCc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is QKBYQOAGRBPLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14(2)20(24)22-11-9-16(10-12-22)21-13-18-7-8-19(27-18)15-3-5-17(6-4-15)23(25)26/h3-8,14,16,21H,9-13H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 387.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 119107964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).