N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C22H27N2O4S+ — CID 6973177

IUPACN-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1[C@@H](c1ccc3c(c1)OCO3)[NH+]1CCOCC1)CCCC2
InChIInChI=1S/C22H26N2O4S/c1-14(25)23-22-20(16-4-2-3-5-19(16)29-22)21(24-8-10-26-11-9-24)15-6-7-17-18(12-15)28-13-27-17/h6-7,12,21H,2-5,8-11,13H2,1H3,(H,23,25)/p+1/t21-/m1/s1
InChIKeyWDXDOYFIKNHNKU-OAQYLSRUSA-O
MW415.54 g/mol
LogP2.32
Rot. Bonds4

About N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 6973177) has the molecular formula C22H27N2O4S+ and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID6973177
Molecular FormulaC22H27N2O4S+
Molecular Weight415.54 g/mol
Exact Mass415.17
IUPAC NameN-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1[C@@H](c1ccc3c(c1)OCO3)[NH+]1CCOCC1)CCCC2
InChIInChI=1S/C22H26N2O4S/c1-14(25)23-22-20(16-4-2-3-5-19(16)29-22)21(24-8-10-26-11-9-24)15-6-7-17-18(12-15)28-13-27-17/h6-7,12,21H,2-5,8-11,13H2,1H3,(H,23,25)/p+1/t21-/m1/s1
InChIKeyWDXDOYFIKNHNKU-OAQYLSRUSA-O
XLogP2.32
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-methylpiperazine-1,4-diium-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 4102618
N-[3-[(R)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1281709
N-[3-[(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 5019822
6-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-1,3-benzodioxol-5-ol
CID 6992756
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479972
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
propyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2166697
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1017969
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3597371
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1008932
ethyl 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 41107755

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 6973177) is N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1[C@@H](c1ccc3c(c1)OCO3)[NH+]1CCOCC1)CCCC2.
What is the InChIKey of N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is WDXDOYFIKNHNKU-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H26N2O4S/c1-14(25)23-22-20(16-4-2-3-5-19(16)29-22)21(24-8-10-26-11-9-24)15-6-7-17-18(12-15)28-13-27-17/h6-7,12,21H,2-5,8-11,13H2,1H3,(H,23,25)/p+1/t21-/m1/s1.
What are the key properties of N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-1,3-benzodioxol-5-yl(morpholin-4-ium-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 6973177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).