2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide

C18H22BrN3O4S — CID 23647949

IUPAC2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C18H22BrN3O4S/c1-20-17(24)9-22-18(25)10-26-15-5-3-2-4-12(15)7-21-8-14(23)16-6-13(19)11-27-16/h2-6,11,14,21,23H,7-10H2,1H3,(H,20,24)(H,22,25)
InChIKeyVZSNYQDFEGWGQP-UHFFFAOYSA-N
MW456.36 g/mol
LogP1.57
Rot. Bonds10

About 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide

2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide (PubChem CID 23647949) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide
PubChem CID23647949
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Name2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide
SMILESCNC(=O)CNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1
InChIInChI=1S/C18H22BrN3O4S/c1-20-17(24)9-22-18(25)10-26-15-5-3-2-4-12(15)7-21-8-14(23)16-6-13(19)11-27-16/h2-6,11,14,21,23H,7-10H2,1H3,(H,20,24)(H,22,25)
InChIKeyVZSNYQDFEGWGQP-UHFFFAOYSA-N
XLogP1.57
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide (CID 23647949) is 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide is CNC(=O)CNC(=O)COc1ccccc1CNCC(O)c1cc(Br)cs1.
What is the InChIKey of 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide?
The InChIKey is VZSNYQDFEGWGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/c1-20-17(24)9-22-18(25)10-26-15-5-3-2-4-12(15)7-21-8-14(23)16-6-13(19)11-27-16/h2-6,11,14,21,23H,7-10H2,1H3,(H,20,24)(H,22,25).
What are the key properties of 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide?
2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide has a molecular weight of 456.36 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[[2-(4-bromothiophen-2-yl)-2-hydroxyethyl]amino]methyl]phenoxy]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 23647949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).