2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C28H30N4O5S — CID 98151500

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C)[C@H](C)c1cccs1
InChIInChI=1S/C28H30N4O5S/c1-18-23(30-37-29-18)15-31(3)14-22-12-20(21-8-10-25-26(13-21)36-17-35-25)7-9-24(22)34-16-28(33)32(4)19(2)27-6-5-11-38-27/h5-13,19H,14-17H2,1-4H3/t19-/m1/s1
InChIKeyNXVXMFKVCCKZAY-LJQANCHMSA-N
MW534.64 g/mol
LogP5.07
Rot. Bonds10

About 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 98151500) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID98151500
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESCc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C)[C@H](C)c1cccs1
InChIInChI=1S/C28H30N4O5S/c1-18-23(30-37-29-18)15-31(3)14-22-12-20(21-8-10-25-26(13-21)36-17-35-25)7-9-24(22)34-16-28(33)32(4)19(2)27-6-5-11-38-27/h5-13,19H,14-17H2,1-4H3/t19-/m1/s1
InChIKeyNXVXMFKVCCKZAY-LJQANCHMSA-N
XLogP5.07
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide with MolForge

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Related Compounds

2-[2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118760034
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 45226182
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
N-(1-hydroxy-2-methylpropan-2-yl)-2-[2-[[methyl-[(1S)-1-thiophen-2-ylethyl]amino]methyl]-4-phenylphenoxy]acetamide
CID 42437493
2-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 118759953
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 131927462
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-methylacetamide
CID 99931726
2-[2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-thiophen-2-ylphenoxy]-N-methyl-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 98259803
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3174680
2-(1,3-benzodioxol-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 67516345
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 51074800
2-[2-[(dimethylamino)methyl]-4-thiophen-2-ylphenoxy]acetic acid
CID 122562095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 98151500) is 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C)[C@H](C)c1cccs1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is NXVXMFKVCCKZAY-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-18-23(30-37-29-18)15-31(3)14-22-12-20(21-8-10-25-26(13-21)36-17-35-25)7-9-24(22)34-16-28(33)32(4)19(2)27-6-5-11-38-27/h5-13,19H,14-17H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 534.64 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 98151500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).