5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide

C20H19F2N5O3S — CID 135988108

IUPAC5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(F)cc(F)c3)cc2)s[nH]c1=O
InChIInChI=1S/C20H19F2N5O3S/c21-12-9-13(22)11-16(10-12)30-15-3-1-14(2-4-15)24-20-17(19(28)26-31-20)18(23)25-27-5-7-29-8-6-27/h1-4,9-11,24H,5-8H2,(H2,23,25)(H,26,28)
InChIKeyDIYJHHWHXYIGPI-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.20
Rot. Bonds6

About 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide

5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 135988108) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID135988108
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(F)cc(F)c3)cc2)s[nH]c1=O
InChIInChI=1S/C20H19F2N5O3S/c21-12-9-13(22)11-16(10-12)30-15-3-1-14(2-4-15)24-20-17(19(28)26-31-20)18(23)25-27-5-7-29-8-6-27/h1-4,9-11,24H,5-8H2,(H2,23,25)(H,26,28)
InChIKeyDIYJHHWHXYIGPI-UHFFFAOYSA-N
XLogP3.20
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-1-hydroxypropan-2-yl)-5-4-phenoxyphenylamino)isothiazole-4-carboximidamide
CID 44417767
5-4-2,3-difluorophenoxy)phenylamino)-3-hydroxy-N-1-hydroxypropan-2-yl)isothiazole-4-carboximidamide
CID 44417788
5-4-3,5-difluorophenoxy)phenylamino)-3-hydroxy-N-1-hydroxypropan-2-yl)isothiazole-4-carboximidamide
CID 44417792
5-4-2,4-difluorophenoxy)phenylamino)-3-hydroxy-N-1-hydroxypropan-2-yl)isothiazole-4-carboximidamide
CID 44417796
5-4-2,5-dichlorophenoxy)phenylamino)-3-hydroxy-N-morpholinoisothiazole-4-carboximidamide
CID 135967827
3-hydroxy-N-isopropyl-5-(4-phenoxy-phenylamino)-isothiazole-4-carboxamidine
CID 44445408
5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(2-methoxyethyl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 11996496
5-[4-(2,3-difluorophenoxy)-2-methylanilino]-N'-(1-methoxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797538
5-[4-(3-fluorophenoxy)anilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
CID 59797556
5-[3-fluoro-4-(3-fluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797564
N'-(2,2-dihydroxyethyl)-5-[4-(4-fluorophenoxy)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797570
5-[4-(2,5-difluorophenoxy)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797634

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide (CID 135988108) is 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide is N/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(F)cc(F)c3)cc2)s[nH]c1=O.
What is the InChIKey of 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is DIYJHHWHXYIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c21-12-9-13(22)11-16(10-12)30-15-3-1-14(2-4-15)24-20-17(19(28)26-31-20)18(23)25-27-5-7-29-8-6-27/h1-4,9-11,24H,5-8H2,(H2,23,25)(H,26,28).
What are the key properties of 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 447.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-difluorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 135988108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).