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

C23H23N2O3S+ — CID 9291659

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O3S/c26-22(24-13-16-6-7-19-20(12-16)28-15-27-19)14-25-10-8-21-18(9-11-29-21)23(25)17-4-2-1-3-5-17/h1-7,9,11-12,23H,8,10,13-15H2,(H,24,26)/p+1/t23-/m1/s1
InChIKeyWOBSGZGQRRQQPW-HSZRJFAPSA-O
MW407.52 g/mol
LogP2.32
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide (PubChem CID 9291659) has the molecular formula C23H23N2O3S+ and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
PubChem CID9291659
Molecular FormulaC23H23N2O3S+
Molecular Weight407.52 g/mol
Exact Mass407.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
SMILESO=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O3S/c26-22(24-13-16-6-7-19-20(12-16)28-15-27-19)14-25-10-8-21-18(9-11-29-21)23(25)17-4-2-1-3-5-17/h1-7,9,11-12,23H,8,10,13-15H2,(H,24,26)/p+1/t23-/m1/s1
InChIKeyWOBSGZGQRRQQPW-HSZRJFAPSA-O
XLogP2.32
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 8583734
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9002061
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-benzyl-ethylazanium
CID 8541323
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is O=C(C[NH+]1CCc2sccc2[C@H]1c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
The InChIKey is WOBSGZGQRRQQPW-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H22N2O3S/c26-22(24-13-16-6-7-19-20(12-16)28-15-27-19)14-25-10-8-21-18(9-11-29-21)23(25)17-4-2-1-3-5-17/h1-7,9,11-12,23H,8,10,13-15H2,(H,24,26)/p+1/t23-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide is sourced from PubChem (CID 9291659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).