[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone

C16H17N3O4S — CID 71942699

IUPAC[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCN(c3ccccc3O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-13(19(22)23)10-15(24-11)16(21)18-8-6-17(7-9-18)12-4-2-3-5-14(12)20/h2-5,10,20H,6-9H2,1H3
InChIKeyLIUFCPFKFBIOEI-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.63
Rot. Bonds3

About [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone

[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone (PubChem CID 71942699) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
PubChem CID71942699
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCN(c3ccccc3O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4S/c1-11-13(19(22)23)10-15(24-11)16(21)18-8-6-17(7-9-18)12-4-2-3-5-14(12)20/h2-5,10,20H,6-9H2,1H3
InChIKeyLIUFCPFKFBIOEI-UHFFFAOYSA-N
XLogP2.63
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
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

5-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-nitrothiophene-2-carboxamide
CID 31826641
(4-fluoro-1-benzothiophen-2-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 38467692
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 39683107
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 119637538
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
CID 120744703
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone (CID 71942699) is [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone is Cc1sc(C(=O)N2CCN(c3ccccc3O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
The InChIKey is LIUFCPFKFBIOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-11-13(19(22)23)10-15(24-11)16(21)18-8-6-17(7-9-18)12-4-2-3-5-14(12)20/h2-5,10,20H,6-9H2,1H3.
What are the key properties of [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone?
[4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone has a molecular weight of 347.40 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 [4-(2-hydroxyphenyl)piperazin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 71942699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).