(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

C18H22N4O3S — CID 26300667

IUPAC(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22N4O3S/c1-14(18(23)19-13-15-5-4-12-26-15)20-8-10-21(11-9-20)16-6-2-3-7-17(16)22(24)25/h2-7,12,14H,8-11,13H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyPBDDLZAWJREFLD-AWEZNQCLSA-N
MW374.47 g/mol
LogP2.48
Rot. Bonds6

About (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide

(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 26300667) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID26300667
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H22N4O3S/c1-14(18(23)19-13-15-5-4-12-26-15)20-8-10-21(11-9-20)16-6-2-3-7-17(16)22(24)25/h2-7,12,14H,8-11,13H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyPBDDLZAWJREFLD-AWEZNQCLSA-N
XLogP2.48
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 9460133
(2R)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27104700
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998927
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 24506732
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 60513034
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 26300667) is (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide is C[C@@H](C(=O)NCc1cccs1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is PBDDLZAWJREFLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-14(18(23)19-13-15-5-4-12-26-15)20-8-10-21(11-9-20)16-6-2-3-7-17(16)22(24)25/h2-7,12,14H,8-11,13H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide?
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 374.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 26300667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).