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

C19H16FN5O3S — CID 86878071

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H16FN5O3S/c20-14-3-1-13(2-4-14)18-22-16(12-29-18)19(26)24-9-7-23(8-10-24)17-6-5-15(11-21-17)25(27)28/h1-6,11-12H,7-10H2
InChIKeyYIXZJSMDNLNZPN-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.21
Rot. Bonds4

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

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 86878071) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID86878071
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
SMILESO=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H16FN5O3S/c20-14-3-1-13(2-4-14)18-22-16(12-29-18)19(26)24-9-7-23(8-10-24)17-6-5-15(11-21-17)25(27)28/h1-6,11-12H,7-10H2
InChIKeyYIXZJSMDNLNZPN-UHFFFAOYSA-N
XLogP3.21
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.21
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

[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 26766188
morpholin-4-yl-[2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 53145852
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193
(3-methylpiperazin-1-yl)-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]methanone
CID 119579002
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
azepan-1-yl-[1-[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 17392352

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone (CID 86878071) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is YIXZJSMDNLNZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c20-14-3-1-13(2-4-14)18-22-16(12-29-18)19(26)24-9-7-23(8-10-24)17-6-5-15(11-21-17)25(27)28/h1-6,11-12H,7-10H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 413.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86878071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).