2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

C18H16N6O2S — CID 133310580

IUPAC2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESCc1csc(N2CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)n1
InChIInChI=1S/C18H16N6O2S/c1-12-11-27-18(20-12)23-6-4-22(5-7-23)17-8-13(10-19)15-9-14(24(25)26)2-3-16(15)21-17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyQQCLEGWSURCYCX-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.11
Rot. Bonds3

About 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133310580) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133310580
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESCc1csc(N2CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)n1
InChIInChI=1S/C18H16N6O2S/c1-12-11-27-18(20-12)23-6-4-22(5-7-23)17-8-13(10-19)15-9-14(24(25)26)2-3-16(15)21-17/h2-3,8-9,11H,4-7H2,1H3
InChIKeyQQCLEGWSURCYCX-UHFFFAOYSA-N
XLogP3.11
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133324778
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 86806528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133310580) is 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is Cc1csc(N2CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)n1.
What is the InChIKey of 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is QQCLEGWSURCYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-12-11-27-18(20-12)23-6-4-22(5-7-23)17-8-13(10-19)15-9-14(24(25)26)2-3-16(15)21-17/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).