N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide

C28H30N8OS — CID 90545446

IUPACN-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)C1CCCN(c2ccc(-c3cccs3)nn2)C1
InChIInChI=1S/C28H30N8OS/c37-28(21-6-4-12-36(19-21)26-11-10-23(32-33-26)24-9-5-17-38-24)31-25-18-27(30-20-29-25)35-15-13-34(14-16-35)22-7-2-1-3-8-22/h1-3,5,7-11,17-18,20-21H,4,6,12-16,19H2,(H,29,30,31,37)
InChIKeyWAGOTIGJZNSCPU-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.18
Rot. Bonds6

About N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide

N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 90545446) has the molecular formula C28H30N8OS and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID90545446
Molecular FormulaC28H30N8OS
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC NameN-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)C1CCCN(c2ccc(-c3cccs3)nn2)C1
InChIInChI=1S/C28H30N8OS/c37-28(21-6-4-12-36(19-21)26-11-10-23(32-33-26)24-9-5-17-38-24)31-25-18-27(30-20-29-25)35-15-13-34(14-16-35)22-7-2-1-3-8-22/h1-3,5,7-11,17-18,20-21H,4,6,12-16,19H2,(H,29,30,31,37)
InChIKeyWAGOTIGJZNSCPU-UHFFFAOYSA-N
XLogP4.18
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 90545442
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334
N-(4-phenylbutan-2-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071376
N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071432
N-(4-methyl-2-pyridinyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947252
N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 71805072
1-(6-methylpyridazin-3-yl)-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)piperidine-3-carboxamide
CID 121118677
N-(2,1,3-benzothiadiazol-4-yl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071371
N-[(4-phenylmethoxyphenyl)methyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071407
N-[2-(4-methoxyphenoxy)ethyl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071367
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071423
N-(3,5-dimethylphenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 20947260

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide (CID 90545446) is N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide is O=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)C1CCCN(c2ccc(-c3cccs3)nn2)C1.
What is the InChIKey of N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is WAGOTIGJZNSCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8OS/c37-28(21-6-4-12-36(19-21)26-11-10-23(32-33-26)24-9-5-17-38-24)31-25-18-27(30-20-29-25)35-15-13-34(14-16-35)22-7-2-1-3-8-22/h1-3,5,7-11,17-18,20-21H,4,6,12-16,19H2,(H,29,30,31,37).
What are the key properties of N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide?
N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 526.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 90545446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).