2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C25H28N3OS+ — CID 9296888

IUPAC2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H27N3OS/c29-24(26-20-8-10-21(11-9-20)27-14-4-5-15-27)18-28-16-12-23-22(13-17-30-23)25(28)19-6-2-1-3-7-19/h1-3,6-11,13,17,25H,4-5,12,14-16,18H2,(H,26,29)/p+1/t25-/m1/s1
InChIKeyPGIMBXLFXUMACA-RUZDIDTESA-O
MW418.59 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 9296888) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID9296888
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C25H27N3OS/c29-24(26-20-8-10-21(11-9-20)27-14-4-5-15-27)18-28-16-12-23-22(13-17-30-23)25(28)19-6-2-1-3-7-19/h1-3,6-11,13,17,25H,4-5,12,14-16,18H2,(H,26,29)/p+1/t25-/m1/s1
InChIKeyPGIMBXLFXUMACA-RUZDIDTESA-O
XLogP3.52
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9291659
N-(4-acetamidophenyl)-2-[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002242
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-[(2S)-2-phenylpyrrolidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 41456404
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51476386
3-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109019030
2-(2-phenylpyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78835208
2-(benzenesulfonyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4596496
2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55622157
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
N-(4-methylphenyl)-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 25492704
2-(2-aminophenyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 28712679

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 9296888) is 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is PGIMBXLFXUMACA-RUZDIDTESA-O. The full InChI is InChI=1S/C25H27N3OS/c29-24(26-20-8-10-21(11-9-20)27-14-4-5-15-27)18-28-16-12-23-22(13-17-30-23)25(28)19-6-2-1-3-7-19/h1-3,6-11,13,17,25H,4-5,12,14-16,18H2,(H,26,29)/p+1/t25-/m1/s1.
What are the key properties of 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 418.59 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 9296888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).