3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide

C23H21N5OS — CID 10201947

IUPAC3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncns4)cc3)CC2)c1
InChIInChI=1S/C23H21N5OS/c24-22(25)20-3-1-2-19(14-20)17-10-12-28(13-11-17)23(29)18-7-4-16(5-8-18)6-9-21-26-15-27-30-21/h1-5,7-8,14-15,17H,10-13H2,(H3,24,25)
InChIKeyPUESYHIVHDJWDB-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.24
Rot. Bonds3

About 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide

3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide (PubChem CID 10201947) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
PubChem CID10201947
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncns4)cc3)CC2)c1
InChIInChI=1S/C23H21N5OS/c24-22(25)20-3-1-2-19(14-20)17-10-12-28(13-11-17)23(29)18-7-4-16(5-8-18)6-9-21-26-15-27-30-21/h1-5,7-8,14-15,17H,10-13H2,(H3,24,25)
InChIKeyPUESYHIVHDJWDB-UHFFFAOYSA-N
XLogP3.24
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-pyridin-3-ylbenzoyl)piperidin-4-yl]benzenecarboximidamide
CID 67195128
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
CID 67192901
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
CID 22266117
1-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide
CID 59749324
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
CID 67196552
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-amino-N-[[3-[3-[1-(4-aminobenzoyl)piperidin-4-yl]phenyl]phenyl]methyl]benzamide
CID 143431944
[6-(dimethylamino)-3-pyridinyl]-[4-(3-hydroxyphenyl)piperidin-1-yl]methanone
CID 74238538

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide?
The IUPAC name of 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide (CID 10201947) is 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide?
The canonical SMILES for 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2CCN(C(=O)c3ccc(C#Cc4ncns4)cc3)CC2)c1.
What is the InChIKey of 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide?
The InChIKey is PUESYHIVHDJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c24-22(25)20-3-1-2-19(14-20)17-10-12-28(13-11-17)23(29)18-7-4-16(5-8-18)6-9-21-26-15-27-30-21/h1-5,7-8,14-15,17H,10-13H2,(H3,24,25).
What are the key properties of 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide?
3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide has a molecular weight of 415.52 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 10201947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).