2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide

C21H19ClN6O4 — CID 46594649

IUPAC2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NNC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN6O4/c22-15-5-2-1-4-14(15)19(30)26-25-18(29)13-27-7-9-28(10-8-27)21-16(12-23)24-20(32-21)17-6-3-11-31-17/h1-6,11H,7-10,13H2,(H,25,29)(H,26,30)
InChIKeyPUSGAOGEACSBQI-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.04
Rot. Bonds5

About 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide

2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide (PubChem CID 46594649) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide
PubChem CID46594649
Molecular FormulaC21H19ClN6O4
Molecular Weight454.87 g/mol
Exact Mass454.12
IUPAC Name2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NNC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN6O4/c22-15-5-2-1-4-14(15)19(30)26-25-18(29)13-27-7-9-28(10-8-27)21-16(12-23)24-20(32-21)17-6-3-11-31-17/h1-6,11H,7-10,13H2,(H,25,29)(H,26,30)
InChIKeyPUSGAOGEACSBQI-UHFFFAOYSA-N
XLogP2.04
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-phenylacetamide
CID 46574018
N-(2-chlorophenyl)-3-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanamide
CID 43065748
N-carbamoyl-3-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanamide
CID 30891778
N-[1-(4-bromophenyl)ethyl]-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetamide
CID 43061622
2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 55591536
2-[[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 30870238
methyl 2-(2-chlorophenyl)-2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetate
CID 55591678
2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 34405578
5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55617993
5-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 46407290
2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 30870277
2-(furan-2-yl)-5-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 78862509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide (CID 46594649) is 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide is N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NNC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide?
The InChIKey is PUSGAOGEACSBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4/c22-15-5-2-1-4-14(15)19(30)26-25-18(29)13-27-7-9-28(10-8-27)21-16(12-23)24-20(32-21)17-6-3-11-31-17/h1-6,11H,7-10,13H2,(H,25,29)(H,26,30).
What are the key properties of 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide?
2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide has a molecular weight of 454.87 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 46594649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).