[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

C16H18N4O3S — CID 38470224

IUPAC[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nc(CN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C16H18N4O3S/c1-12-17-13(11-24-12)10-18-6-8-19(9-7-18)16(21)14-4-2-3-5-15(14)20(22)23/h2-5,11H,6-10H2,1H3
InChIKeyAFMIIFJXBUIOGW-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.32
Rot. Bonds4

About [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 38470224) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID38470224
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nc(CN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C16H18N4O3S/c1-12-17-13(11-24-12)10-18-6-8-19(9-7-18)16(21)14-4-2-3-5-15(14)20(22)23/h2-5,11H,6-10H2,1H3
InChIKeyAFMIIFJXBUIOGW-UHFFFAOYSA-N
XLogP2.32
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.32
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

(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 38472896
(2,3-dimethyl-1H-indol-7-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38472860
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
2-amino-2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 61265442
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51304636

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 38470224) is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is Cc1nc(CN2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cs1.
What is the InChIKey of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is AFMIIFJXBUIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-12-17-13(11-24-12)10-18-6-8-19(9-7-18)16(21)14-4-2-3-5-15(14)20(22)23/h2-5,11H,6-10H2,1H3.
What are the key properties of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 346.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 38470224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).