1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

C21H26F2N2O4S — CID 127248979

IUPAC1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(F)c(F)c3)s2)CC1
InChIInChI=1S/C21H26F2N2O4S/c1-14-18(13-29-15-4-5-16(22)17(23)12-15)30-20(24-14)21(27)7-3-9-25(10-8-21)19(26)6-11-28-2/h4-5,12,27H,3,6-11,13H2,1-2H3
InChIKeyJOLMIPGWMZODRC-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 127248979) has the molecular formula C21H26F2N2O4S and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
PubChem CID127248979
Molecular FormulaC21H26F2N2O4S
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC Name1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(F)c(F)c3)s2)CC1
InChIInChI=1S/C21H26F2N2O4S/c1-14-18(13-29-15-4-5-16(22)17(23)12-15)30-20(24-14)21(27)7-3-9-25(10-8-21)19(26)6-11-28-2/h4-5,12,27H,3,6-11,13H2,1-2H3
InChIKeyJOLMIPGWMZODRC-UHFFFAOYSA-N
XLogP3.55
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (CID 127248979) is 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCC(O)(c2nc(C)c(COc3ccc(F)c(F)c3)s2)CC1.
What is the InChIKey of 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is JOLMIPGWMZODRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4S/c1-14-18(13-29-15-4-5-16(22)17(23)12-15)30-20(24-14)21(27)7-3-9-25(10-8-21)19(26)6-11-28-2/h4-5,12,27H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 440.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 127248979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).