N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide

C21H21N5O2S2 — CID 42111617

IUPACN-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1)c1cccs1
InChIInChI=1S/C21H21N5O2S2/c27-20(26-12-10-25(11-13-26)16-5-2-1-3-6-16)15-30-19-9-8-18(23-24-19)22-21(28)17-7-4-14-29-17/h1-9,14H,10-13,15H2,(H,22,23,28)
InChIKeyUIHLQOGQKNHQGP-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.23
Rot. Bonds6

About N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide

N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 42111617) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
PubChem CID42111617
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1)c1cccs1
InChIInChI=1S/C21H21N5O2S2/c27-20(26-12-10-25(11-13-26)16-5-2-1-3-6-16)15-30-19-9-8-18(23-24-19)22-21(28)17-7-4-14-29-17/h1-9,14H,10-13,15H2,(H,22,23,28)
InChIKeyUIHLQOGQKNHQGP-UHFFFAOYSA-N
XLogP3.23
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(4-phenylpiperazin-1-yl)pyridazin-3-yl]thiophene-2-carboxamide
CID 113043097
N-[6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
CID 42139496
benzyl 2-[6-(thiophene-2-carbonylamino)pyridazin-3-yl]sulfanylacetate
CID 42139423
N-[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]thiophene-2-carboxamide
CID 113028800
N-[2-oxo-2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9037224
N-(6-morpholin-4-ylpyridazin-3-yl)thiophene-2-carboxamide
CID 113039647
N-[6-(1-phenylethylamino)pyridazin-3-yl]thiophene-2-carboxamide
CID 113041166
N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 9254175
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 1056022
1-(4-phenylpiperazin-1-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 43935582
1-piperidin-1-yl-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylethanone
CID 12006152
N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 112763178

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide (CID 42111617) is N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide is O=C(Nc1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1)c1cccs1.
What is the InChIKey of N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is UIHLQOGQKNHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c27-20(26-12-10-25(11-13-26)16-5-2-1-3-6-16)15-30-19-9-8-18(23-24-19)22-21(28)17-7-4-14-29-17/h1-9,14H,10-13,15H2,(H,22,23,28).
What are the key properties of N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 439.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42111617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).