(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol

C12H19N3O3S — CID 103941466

IUPAC(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N2CCCN(C)CC2)s1
InChIInChI=1S/C12H19N3O3S/c1-9(16)11-8-10(15(17)18)12(19-11)14-5-3-4-13(2)6-7-14/h8-9,16H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyQYEQYUCNPVSSFI-SECBINFHSA-N
MW285.37 g/mol
LogP1.85
Rot. Bonds3

About (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol

(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103941466) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
PubChem CID103941466
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N2CCCN(C)CC2)s1
InChIInChI=1S/C12H19N3O3S/c1-9(16)11-8-10(15(17)18)12(19-11)14-5-3-4-13(2)6-7-14/h8-9,16H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyQYEQYUCNPVSSFI-SECBINFHSA-N
XLogP1.85
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.85
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

1-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,4-diazepan-1-yl]ethanone
CID 103941768
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941619
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
1-[5-(3,4-dimethylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623383
(1R)-1-[5-(4-ethylpiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941606
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1S)-1-[5-(4-ethyl-3-methylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941921
1-[5-(3-ethoxypiperidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 115964438
1-[5-(2,2-dimethylmorpholin-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623319

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol (CID 103941466) is (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(N2CCCN(C)CC2)s1.
What is the InChIKey of (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is QYEQYUCNPVSSFI-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(16)11-8-10(15(17)18)12(19-11)14-5-3-4-13(2)6-7-14/h8-9,16H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol?
(1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 285.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-(4-methyl-1,4-diazepan-1-yl)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).