methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate

C18H22N4O4S — CID 18969434

IUPACmethyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2sc(N3CCNCC3)nc2C)cc1
InChIInChI=1S/C18H22N4O4S/c1-12-16(27-18(20-12)22-9-7-19-8-10-22)17(24)21-13-3-5-14(6-4-13)26-11-15(23)25-2/h3-6,19H,7-11H2,1-2H3,(H,21,24)
InChIKeyGMWVPKTVHNQYEC-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.67
Rot. Bonds6

About methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate

methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate (PubChem CID 18969434) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate
PubChem CID18969434
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Namemethyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2sc(N3CCNCC3)nc2C)cc1
InChIInChI=1S/C18H22N4O4S/c1-12-16(27-18(20-12)22-9-7-19-8-10-22)17(24)21-13-3-5-14(6-4-13)26-11-15(23)25-2/h3-6,19H,7-11H2,1-2H3,(H,21,24)
InChIKeyGMWVPKTVHNQYEC-UHFFFAOYSA-N
XLogP1.67
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate (CID 18969434) is methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2sc(N3CCNCC3)nc2C)cc1.
What is the InChIKey of methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate?
The InChIKey is GMWVPKTVHNQYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12-16(27-18(20-12)22-9-7-19-8-10-22)17(24)21-13-3-5-14(6-4-13)26-11-15(23)25-2/h3-6,19H,7-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate?
methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate has a molecular weight of 390.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methyl-2-piperazin-1-yl-1,3-thiazole-5-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 18969434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).