[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

C23H18N4O5S2 — CID 46456067

IUPAC[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2sc(-c3ccco3)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H18N4O5S2/c28-22(17-8-9-18(33-17)27(30)31)25-10-12-26(13-11-25)23(29)20-19(15-5-2-1-3-6-15)24-21(34-20)16-7-4-14-32-16/h1-9,14H,10-13H2
InChIKeyIPSFKMVBKFWBDY-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.64
Rot. Bonds5

About [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone

[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (PubChem CID 46456067) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
PubChem CID46456067
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC Name[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2sc(-c3ccco3)nc2-c2ccccc2)CC1
InChIInChI=1S/C23H18N4O5S2/c28-22(17-8-9-18(33-17)27(30)31)25-10-12-26(13-11-25)23(29)20-19(15-5-2-1-3-6-15)24-21(34-20)16-7-4-14-32-16/h1-9,14H,10-13H2
InChIKeyIPSFKMVBKFWBDY-UHFFFAOYSA-N
XLogP4.64
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(furan-2-yl)-4-phenyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 36704275
[2-(furan-2-yl)-4-phenyl-1,3-thiazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56544374
[4-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 86950754
[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 133409452
[2-(furan-2-yl)-4-phenyl-1,3-thiazol-5-yl]-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 166320388
N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 161342107
6-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 166237583
(5-nitrothiophen-2-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 17393436
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[4-(benzenesulfonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 7535276
[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 94285993
[4-cyclopropyl-2-(furan-2-yl)-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 82437452

Frequently Asked Questions

What is the IUPAC name of [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone (CID 46456067) is [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=O)c2sc(-c3ccco3)nc2-c2ccccc2)CC1.
What is the InChIKey of [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
The InChIKey is IPSFKMVBKFWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c28-22(17-8-9-18(33-17)27(30)31)25-10-12-26(13-11-25)23(29)20-19(15-5-2-1-3-6-15)24-21(34-20)16-7-4-14-32-16/h1-9,14H,10-13H2.
What are the key properties of [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone?
[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone has a molecular weight of 494.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 46456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).