2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide

C27H25N5O3S — CID 3224436

IUPAC2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C27H25N5O3S/c33-25(19-32-26(34)13-12-23(29-32)20-5-2-1-3-6-20)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)27(35)24-7-4-18-36-24/h1-13,18H,14-17,19H2,(H,28,33)
InChIKeyRVEOXGPEEWNBPN-UHFFFAOYSA-N
MW499.60 g/mol
LogP3.57
Rot. Bonds6

About 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide

2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3224436) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3224436
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C27H25N5O3S/c33-25(19-32-26(34)13-12-23(29-32)20-5-2-1-3-6-20)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)27(35)24-7-4-18-36-24/h1-13,18H,14-17,19H2,(H,28,33)
InChIKeyRVEOXGPEEWNBPN-UHFFFAOYSA-N
XLogP3.57
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide (CID 3224436) is 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide is O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is RVEOXGPEEWNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c33-25(19-32-26(34)13-12-23(29-32)20-5-2-1-3-6-20)28-21-8-10-22(11-9-21)30-14-16-31(17-15-30)27(35)24-7-4-18-36-24/h1-13,18H,14-17,19H2,(H,28,33).
What are the key properties of 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide?
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 499.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3224436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).