(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

C14H23N3O3S — CID 103941620

IUPAC(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N2CCN(C(C)(C)C)CC2)s1
InChIInChI=1S/C14H23N3O3S/c1-10(18)12-9-11(17(19)20)13(21-12)15-5-7-16(8-6-15)14(2,3)4/h9-10,18H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyMYYKYDJROBBDSQ-JTQLQIEISA-N
MW313.42 g/mol
LogP2.63
Rot. Bonds3

About (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol

(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941620) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103941620
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(N2CCN(C(C)(C)C)CC2)s1
InChIInChI=1S/C14H23N3O3S/c1-10(18)12-9-11(17(19)20)13(21-12)15-5-7-16(8-6-15)14(2,3)4/h9-10,18H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyMYYKYDJROBBDSQ-JTQLQIEISA-N
XLogP2.63
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.63
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-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941466
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(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
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623319
1-[5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964528

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 103941620) is (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(N2CCN(C(C)(C)C)CC2)s1.
What is the InChIKey of (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is MYYKYDJROBBDSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(18)12-9-11(17(19)20)13(21-12)15-5-7-16(8-6-15)14(2,3)4/h9-10,18H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 313.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).