4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole

C14H17N5O2S — CID 133272187

IUPAC4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H17N5O2S/c1-11-10-22-14(16-11)18-7-3-6-17(8-9-18)13-12(19(20)21)4-2-5-15-13/h2,4-5,10H,3,6-9H2,1H3
InChIKeyDVMAJSCCWWBLIP-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.47
Rot. Bonds3

About 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole

4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole (PubChem CID 133272187) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole
PubChem CID133272187
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole
SMILESCc1csc(N2CCCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C14H17N5O2S/c1-11-10-22-14(16-11)18-7-3-6-17(8-9-18)13-12(19(20)21)4-2-5-15-13/h2,4-5,10H,3,6-9H2,1H3
InChIKeyDVMAJSCCWWBLIP-UHFFFAOYSA-N
XLogP2.47
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 133272239
4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole
CID 31981427
2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]acetic acid
CID 62823957
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
CID 133272207
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
2-[1-(3-nitro-2-pyridinyl)piperidin-3-yl]ethanol
CID 55064569
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
4-methyl-2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-1,3-thiazole
CID 133272186

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole (CID 133272187) is 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole is Cc1csc(N2CCCN(c3ncccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole?
The InChIKey is DVMAJSCCWWBLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-11-10-22-14(16-11)18-7-3-6-17(8-9-18)13-12(19(20)21)4-2-5-15-13/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole?
4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole has a molecular weight of 319.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole is sourced from PubChem (CID 133272187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).