5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole

C13H16N8O2S2 — CID 21390853

IUPAC5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1C1=CNN(N2CCN(c3nccs3)CC2)S1
InChIInChI=1S/C13H16N8O2S2/c1-17-11(20(22)23)9-15-12(17)10-8-16-21(25-10)19-5-3-18(4-6-19)13-14-2-7-24-13/h2,7-9,16H,3-6H2,1H3
InChIKeyVOGVRJKSDBERJA-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.29
Rot. Bonds4

About 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole

5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole (PubChem CID 21390853) has the molecular formula C13H16N8O2S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole.

Molecular Properties

Compound Name5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole
PubChem CID21390853
Molecular FormulaC13H16N8O2S2
Molecular Weight380.46 g/mol
Exact Mass380.08
IUPAC Name5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole
SMILESCn1c([N+](=O)[O-])cnc1C1=CNN(N2CCN(c3nccs3)CC2)S1
InChIInChI=1S/C13H16N8O2S2/c1-17-11(20(22)23)9-15-12(17)10-8-16-21(25-10)19-5-3-18(4-6-19)13-14-2-7-24-13/h2,7-9,16H,3-6H2,1H3
InChIKeyVOGVRJKSDBERJA-UHFFFAOYSA-N
XLogP1.29
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-(1-methyl-5-nitroimidazol-2-yl)-3H-thiadiazol-2-amine;hydrochloride
CID 21390815
5-(1-methyl-5-nitroimidazol-2-yl)-3H-1,3,4-thiadiazole-2-thione
CID 14594849
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
2-[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
CID 133440701
3-(1-methylpyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 56816525
1-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazol-5-yl]ethanone
CID 62757440
2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 102057130
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
2-(4-methylsulfonylpiperidin-1-yl)-1,3-thiazole
CID 167862176
3-methyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82878905

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole?
The IUPAC name of 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole (CID 21390853) is 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole.
What is the SMILES notation for 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole?
The canonical SMILES for 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole is Cn1c([N+](=O)[O-])cnc1C1=CNN(N2CCN(c3nccs3)CC2)S1.
What is the InChIKey of 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole?
The InChIKey is VOGVRJKSDBERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8O2S2/c1-17-11(20(22)23)9-15-12(17)10-8-16-21(25-10)19-5-3-18(4-6-19)13-14-2-7-24-13/h2,7-9,16H,3-6H2,1H3.
What are the key properties of 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole?
5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole has a molecular weight of 380.46 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-5-nitroimidazol-2-yl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3H-thiadiazole is sourced from PubChem (CID 21390853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).