3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide

C21H21N5OS — CID 10222064

IUPAC3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCN(C(=O)c3ccc(-c4cccnc4)s3)CC2)c1
InChIInChI=1S/C21H21N5OS/c22-20(23)15-3-1-5-17(13-15)25-9-11-26(12-10-25)21(27)19-7-6-18(28-19)16-4-2-8-24-14-16/h1-8,13-14H,9-12H2,(H3,22,23)
InChIKeyLUEBZOUVVCRDMS-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide

3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide (PubChem CID 10222064) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide
PubChem CID10222064
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CCN(C(=O)c3ccc(-c4cccnc4)s3)CC2)c1
InChIInChI=1S/C21H21N5OS/c22-20(23)15-3-1-5-17(13-15)25-9-11-26(12-10-25)21(27)19-7-6-18(28-19)16-4-2-8-24-14-16/h1-8,13-14H,9-12H2,(H3,22,23)
InChIKeyLUEBZOUVVCRDMS-UHFFFAOYSA-N
XLogP3.06
TPSA86.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide (CID 10222064) is 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CCN(C(=O)c3ccc(-c4cccnc4)s3)CC2)c1.
What is the InChIKey of 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide?
The InChIKey is LUEBZOUVVCRDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-20(23)15-3-1-5-17(13-15)25-9-11-26(12-10-25)21(27)19-7-6-18(28-19)16-4-2-8-24-14-16/h1-8,13-14H,9-12H2,(H3,22,23).
What are the key properties of 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide?
3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide has a molecular weight of 391.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-pyridin-3-ylthiophene-2-carbonyl)piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 10222064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).