(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol

C13H21N3O3S — CID 104937439

IUPAC(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
SMILESCC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC(C)N1C
InChIInChI=1S/C13H21N3O3S/c1-8-6-15(7-9(2)14(8)4)13-11(16(18)19)5-12(20-13)10(3)17/h5,8-10,17H,6-7H2,1-4H3/t8?,9?,10-/m1/s1
InChIKeyKZRZKYJNGQBXPB-UDNWOFFPSA-N
MW299.40 g/mol
LogP2.24
Rot. Bonds3

About (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol

(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol (PubChem CID 104937439) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
PubChem CID104937439
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
SMILESCC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC(C)N1C
InChIInChI=1S/C13H21N3O3S/c1-8-6-15(7-9(2)14(8)4)13-11(16(18)19)5-12(20-13)10(3)17/h5,8-10,17H,6-7H2,1-4H3/t8?,9?,10-/m1/s1
InChIKeyKZRZKYJNGQBXPB-UDNWOFFPSA-N
XLogP2.24
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.24
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

(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(1S)-1-[5-(2,5-dimethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941989
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
1-[5-(2-methylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623258
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol (CID 104937439) is (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol is CC1CN(c2sc([C@@H](C)O)cc2[N+](=O)[O-])CC(C)N1C.
What is the InChIKey of (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol?
The InChIKey is KZRZKYJNGQBXPB-UDNWOFFPSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8-6-15(7-9(2)14(8)4)13-11(16(18)19)5-12(20-13)10(3)17/h5,8-10,17H,6-7H2,1-4H3/t8?,9?,10-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol has a molecular weight of 299.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol is sourced from PubChem (CID 104937439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).