[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone

C19H23N3O3S — CID 23284984

IUPAC[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H23N3O3S/c1-20(12-9-15-5-3-2-4-6-15)16-10-13-21(14-11-16)19(23)17-7-8-18(26-17)22(24)25/h2-8,16H,9-14H2,1H3
InChIKeyBFKHSUIZDXNOSR-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.44
Rot. Bonds6

About [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 23284984) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID23284984
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESCN(CCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C19H23N3O3S/c1-20(12-9-15-5-3-2-4-6-15)16-10-13-21(14-11-16)19(23)17-7-8-18(26-17)22(24)25/h2-8,16H,9-14H2,1H3
InChIKeyBFKHSUIZDXNOSR-UHFFFAOYSA-N
XLogP3.44
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

2-(dimethylamino)-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285051
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 55217648
[4-(4-hydroxyphenyl)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 23284910
2-amino-1-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]ethanone;dihydrochloride
CID 23285133
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone;hydrochloride
CID 119520582
[(3R)-3-aminopyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 81468887
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(6-pyrrol-1-yl-3-pyridinyl)methanone
CID 23285008
(3-chloro-4-methylpiperidin-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114033539
1,1,3-trimethyl-3-[4-[4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 23285019
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
1-(5-nitrothiophene-2-carbonyl)piperidin-4-one
CID 103600797

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 23284984) is [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone is CN(CCc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is BFKHSUIZDXNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-20(12-9-15-5-3-2-4-6-15)16-10-13-21(14-11-16)19(23)17-7-8-18(26-17)22(24)25/h2-8,16H,9-14H2,1H3.
What are the key properties of [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 373.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 23284984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).