N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide

C22H25N2O2S2+ — CID 7784099

IUPACN-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)[NH+]2CCOCC2)c1C
InChIInChI=1S/C22H24N2O2S2/c1-15-16(2)28-22(23-21(25)17-7-4-3-5-8-17)19(15)20(18-9-6-14-27-18)24-10-12-26-13-11-24/h3-9,14,20H,10-13H2,1-2H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyXBIOKJWOWDTWMO-HXUWFJFHSA-O
MW413.59 g/mol
LogP3.68
Rot. Bonds5

About N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide (PubChem CID 7784099) has the molecular formula C22H25N2O2S2+ and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide
PubChem CID7784099
Molecular FormulaC22H25N2O2S2+
Molecular Weight413.59 g/mol
Exact Mass413.14
IUPAC NameN-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)[NH+]2CCOCC2)c1C
InChIInChI=1S/C22H24N2O2S2/c1-15-16(2)28-22(23-21(25)17-7-4-3-5-8-17)19(15)20(18-9-6-14-27-18)24-10-12-26-13-11-24/h3-9,14,20H,10-13H2,1-2H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyXBIOKJWOWDTWMO-HXUWFJFHSA-O
XLogP3.68
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4,5-dimethyl-3-[(R)-(4-methylpiperazine-1,4-diium-1-yl)-thiophen-2-ylmethyl]thiophen-2-yl]benzamide
CID 6972750
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 6985100
N-[4,5-dimethyl-3-[(R)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 7164228
N-[4,5-dimethyl-3-[(S)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 7164227
N-[3-[(R)-(2-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
CID 6973185
N-[3-[(3-chlorophenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4989171
N-[3-[(R)-(2-methoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416603
N-[4,5-dimethyl-3-[(R)-piperidin-1-ium-1-yl(pyridin-3-yl)methyl]thiophen-2-yl]benzamide
CID 6985096
2-benzamido-4,5-dimethyl-N-(2-morpholin-4-ium-4-ylethyl)thiophene-3-carboxamide
CID 3632977
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416593
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide (CID 7784099) is N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)[NH+]2CCOCC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide?
The InChIKey is XBIOKJWOWDTWMO-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H24N2O2S2/c1-15-16(2)28-22(23-21(25)17-7-4-3-5-8-17)19(15)20(18-9-6-14-27-18)24-10-12-26-13-11-24/h3-9,14,20H,10-13H2,1-2H3,(H,23,25)/p+1/t20-/m1/s1.
What are the key properties of N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide has a molecular weight of 413.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(S)-morpholin-4-ium-4-yl(thiophen-2-yl)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 7784099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).