N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide

C20H23N3O5S — CID 6724675

IUPACN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1
InChIInChI=1S/C20H23N3O5S/c24-12-15(21-19(25)18-2-1-9-29-18)20(26)23-7-5-22(6-8-23)11-14-3-4-16-17(10-14)28-13-27-16/h1-4,9-10,15,24H,5-8,11-13H2,(H,21,25)/t15-/m0/s1
InChIKeyNCIHHNZWGLVGKA-HNNXBMFYSA-N
MW417.49 g/mol
LogP0.91
Rot. Bonds6

About N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 6724675) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID6724675
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1
InChIInChI=1S/C20H23N3O5S/c24-12-15(21-19(25)18-2-1-9-29-18)20(26)23-7-5-22(6-8-23)11-14-3-4-16-17(10-14)28-13-27-16/h1-4,9-10,15,24H,5-8,11-13H2,(H,21,25)/t15-/m0/s1
InChIKeyNCIHHNZWGLVGKA-HNNXBMFYSA-N
XLogP0.91
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 5142724
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
CID 4160067
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 29173319
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
N-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 26057214

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 6724675) is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is NCIHHNZWGLVGKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-12-15(21-19(25)18-2-1-9-29-18)20(26)23-7-5-22(6-8-23)11-14-3-4-16-17(10-14)28-13-27-16/h1-4,9-10,15,24H,5-8,11-13H2,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6724675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).