(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone

C16H18N4O3S — CID 84556493

IUPAC(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1scc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1C
InChIInChI=1S/C16H18N4O3S/c1-11-12(2)24-10-14(11)16(21)19-7-5-18(6-8-19)15-4-3-13(9-17-15)20(22)23/h3-4,9-10H,5-8H2,1-2H3
InChIKeyBGZQLTTXZRVTNA-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.63
Rot. Bonds3

About (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone

(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 84556493) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID84556493
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1scc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1C
InChIInChI=1S/C16H18N4O3S/c1-11-12(2)24-10-14(11)16(21)19-7-5-18(6-8-19)15-4-3-13(9-17-15)20(22)23/h3-4,9-10H,5-8H2,1-2H3
InChIKeyBGZQLTTXZRVTNA-UHFFFAOYSA-N
XLogP2.63
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
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

(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 86878071
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
(4,5-dimethylthiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17193912
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
[4-(4-chlorophenyl)piperazin-1-yl]-(4,5-dimethylthiophen-3-yl)methanone
CID 1247359
2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 86964980

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (CID 84556493) is (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is Cc1scc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1C.
What is the InChIKey of (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is BGZQLTTXZRVTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-11-12(2)24-10-14(11)16(21)19-7-5-18(6-8-19)15-4-3-13(9-17-15)20(22)23/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 346.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 84556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).