1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine

C16H19N3O2S — CID 2846025

IUPAC1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c1-13-2-7-16(22-13)12-17-8-10-18(11-9-17)14-3-5-15(6-4-14)19(20)21/h2-7H,8-12H2,1H3
InChIKeyKWSSXOJHKMAZNW-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.29
Rot. Bonds4

About 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine

1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 2846025) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID2846025
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C16H19N3O2S/c1-13-2-7-16(22-13)12-17-8-10-18(11-9-17)14-3-5-15(6-4-14)19(20)21/h2-7H,8-12H2,1H3
InChIKeyKWSSXOJHKMAZNW-UHFFFAOYSA-N
XLogP3.29
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine (CID 2846025) is 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine is Cc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is KWSSXOJHKMAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-13-2-7-16(22-13)12-17-8-10-18(11-9-17)14-3-5-15(6-4-14)19(20)21/h2-7H,8-12H2,1H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 317.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2846025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).