[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

C20H17FN4O3S2 — CID 34005334

IUPAC[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H17FN4O3S2/c21-16-3-1-2-4-18(16)30-17-6-5-14(25(27)28)13-15(17)19(26)23-8-10-24(11-9-23)20-22-7-12-29-20/h1-7,12-13H,8-11H2
InChIKeyWMSVFXMLFVGQFI-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.30
Rot. Bonds5

About [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 34005334) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
PubChem CID34005334
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2nccs2)CC1
InChIInChI=1S/C20H17FN4O3S2/c21-16-3-1-2-4-18(16)30-17-6-5-14(25(27)28)13-15(17)19(26)23-8-10-24(11-9-23)20-22-7-12-29-20/h1-7,12-13H,8-11H2
InChIKeyWMSVFXMLFVGQFI-UHFFFAOYSA-N
XLogP4.30
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.30
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-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808631
2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 24675826
N,N-dimethyl-2-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 51315470
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
(2-propan-2-ylsulfanyl-3-pyridinyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47039184
(2-fluoro-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 62511266
[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43040230
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone (CID 34005334) is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2nccs2)CC1.
What is the InChIKey of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is WMSVFXMLFVGQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c21-16-3-1-2-4-18(16)30-17-6-5-14(25(27)28)13-15(17)19(26)23-8-10-24(11-9-23)20-22-7-12-29-20/h1-7,12-13H,8-11H2.
What are the key properties of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone?
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 444.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 34005334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).