[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

C20H25N3O4S — CID 133412746

IUPAC[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCCc1sc(C(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-4-18-13(2)11-19(28-18)14(3)21-16-6-5-15(12-17(16)23(25)26)20(24)22-7-9-27-10-8-22/h5-6,11-12,14,21H,4,7-10H2,1-3H3
InChIKeyDWZHANYSHCAGIT-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.17
Rot. Bonds6

About [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133412746) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133412746
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCCc1sc(C(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-4-18-13(2)11-19(28-18)14(3)21-16-6-5-15(12-17(16)23(25)26)20(24)22-7-9-27-10-8-22/h5-6,11-12,14,21H,4,7-10H2,1-3H3
InChIKeyDWZHANYSHCAGIT-UHFFFAOYSA-N
XLogP4.17
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.17
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

N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075
2-(4-acetyl-2-nitroanilino)-3-methyl-1-morpholin-4-ylbutan-1-one
CID 133365689
[4-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133380310
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
[4-(ethylamino)-3-nitrophenyl]-thiomorpholin-4-ylmethanone
CID 62165238
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562

Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133412746) is [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is CCc1sc(C(C)Nc2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is DWZHANYSHCAGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-18-13(2)11-19(28-18)14(3)21-16-6-5-15(12-17(16)23(25)26)20(24)22-7-9-27-10-8-22/h5-6,11-12,14,21H,4,7-10H2,1-3H3.
What are the key properties of [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 403.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133412746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).