3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide

C18H21N3O4S — CID 24817946

IUPAC3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22)
InChIKeyTVNKMJDYFWHEPU-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide

3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (PubChem CID 24817946) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
PubChem CID24817946
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22)
InChIKeyTVNKMJDYFWHEPU-UHFFFAOYSA-N
XLogP2.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.77
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

4-(dimethylamino)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 3902828
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
3-methyl-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 803386
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
CID 4158180
N-[4-(4-morpholinylcarbonyl)phenyl]-2-thiophenecarboxamide
CID 653867
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-4-nitrobenzamide
CID 3416523
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-3-nitrobenzamide
CID 4596240
4-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-nitrobenzamide
CID 5121986
2-morpholin-4-yl-5-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7408936
(4-Nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperazin-1-yl]methanone
CID 44328175
3-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-4-nitrobenzamide
CID 2989947

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (CID 24817946) is 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is Cc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The InChIKey is TVNKMJDYFWHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22).
What are the key properties of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide has a molecular weight of 375.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is sourced from PubChem (CID 24817946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).