2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile

C17H19N5O2S — CID 133272917

IUPAC2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCCc1nc(CN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cs1
InChIInChI=1S/C17H19N5O2S/c1-2-17-19-14(12-25-17)11-20-5-7-21(8-6-20)16-4-3-15(22(23)24)9-13(16)10-18/h3-4,9,12H,2,5-8,11H2,1H3
InChIKeyCXESCVWLQPFFIT-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile

2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 133272917) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID133272917
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
SMILESCCc1nc(CN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cs1
InChIInChI=1S/C17H19N5O2S/c1-2-17-19-14(12-25-17)11-20-5-7-21(8-6-20)16-4-3-15(22(23)24)9-13(16)10-18/h3-4,9,12H,2,5-8,11H2,1H3
InChIKeyCXESCVWLQPFFIT-UHFFFAOYSA-N
XLogP2.81
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 55531079
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
CID 133272989
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
CID 133276252
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-ethyl-4-[2-(4-nitrophenyl)ethyl]-1,3-thiazole
CID 130435053

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile (CID 133272917) is 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile is CCc1nc(CN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cs1.
What is the InChIKey of 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is CXESCVWLQPFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-17-19-14(12-25-17)11-20-5-7-21(8-6-20)16-4-3-15(22(23)24)9-13(16)10-18/h3-4,9,12H,2,5-8,11H2,1H3.
What are the key properties of 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 357.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 133272917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).