1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

C16H14N4O3S — CID 11515675

IUPAC1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H14N4O3S/c21-14(7-6-13-4-2-1-3-5-13)18-8-10-19(11-9-18)16-17-12-15(24-16)20(22)23/h1-5,12H,8-11H2
InChIKeyDDOUDWMYOSONTJ-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.75
Rot. Bonds2

About 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one

1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 11515675) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID11515675
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCN(c2ncc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C16H14N4O3S/c21-14(7-6-13-4-2-1-3-5-13)18-8-10-19(11-9-18)16-17-12-15(24-16)20(22)23/h1-5,12H,8-11H2
InChIKeyDDOUDWMYOSONTJ-UHFFFAOYSA-N
XLogP1.75
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452
1-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 142827444
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68530752
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
1-(5-nitro-1,3-thiazol-2-yl)azetidin-3-ol
CID 102771598
3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
CID 24964744
actinium;[4-[[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
CID 59036757
3-(5-nitro-1,3-thiazol-2-yl)-1,5,3-dithiazocane
CID 125488442
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 122106877
2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one (CID 11515675) is 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCN(c2ncc([N+](=O)[O-])s2)CC1.
What is the InChIKey of 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is DDOUDWMYOSONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c21-14(7-6-13-4-2-1-3-5-13)18-8-10-19(11-9-18)16-17-12-15(24-16)20(22)23/h1-5,12H,8-11H2.
What are the key properties of 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one?
1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 342.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 11515675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).