N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide

C20H26N4O4S — CID 47535135

IUPACN-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C20H26N4O4S/c1-15(20(25)21-18-14-16(24(26)27)5-6-19(18)28-2)23-11-9-22(10-12-23)8-7-17-4-3-13-29-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25)
InChIKeyMRYSOXJEAXVOGQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.85
Rot. Bonds8

About N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide

N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide (PubChem CID 47535135) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
PubChem CID47535135
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C20H26N4O4S/c1-15(20(25)21-18-14-16(24(26)27)5-6-19(18)28-2)23-11-9-22(10-12-23)8-7-17-4-3-13-29-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25)
InChIKeyMRYSOXJEAXVOGQ-UHFFFAOYSA-N
XLogP2.85
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
2-[bis(thiophen-2-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8800904
2-amino-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115285994
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30724673
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide (CID 47535135) is N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide?
The InChIKey is MRYSOXJEAXVOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15(20(25)21-18-14-16(24(26)27)5-6-19(18)28-2)23-11-9-22(10-12-23)8-7-17-4-3-13-29-17/h3-6,13-15H,7-12H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide?
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 47535135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).