1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol

C19H24F3N5O3S — CID 123863621

IUPAC1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol
SMILESNONc1ccc(-c2nc(C(O)C(F)(F)F)cs2)cc1N1CC(CN2CCOCC2)C1
InChIInChI=1S/C19H24F3N5O3S/c20-19(21,22)17(28)15-11-31-18(24-15)13-1-2-14(25-30-23)16(7-13)27-9-12(10-27)8-26-3-5-29-6-4-26/h1-2,7,11-12,17,25,28H,3-6,8-10,23H2
InChIKeyJXIDXRMXSFDMJO-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.39
Rot. Bonds7

About 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol

1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol (PubChem CID 123863621) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol
PubChem CID123863621
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol
SMILESNONc1ccc(-c2nc(C(O)C(F)(F)F)cs2)cc1N1CC(CN2CCOCC2)C1
InChIInChI=1S/C19H24F3N5O3S/c20-19(21,22)17(28)15-11-31-18(24-15)13-1-2-14(25-30-23)16(7-13)27-9-12(10-27)8-26-3-5-29-6-4-26/h1-2,7,11-12,17,25,28H,3-6,8-10,23H2
InChIKeyJXIDXRMXSFDMJO-UHFFFAOYSA-N
XLogP2.39
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol (CID 123863621) is 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol is NONc1ccc(-c2nc(C(O)C(F)(F)F)cs2)cc1N1CC(CN2CCOCC2)C1.
What is the InChIKey of 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol?
The InChIKey is JXIDXRMXSFDMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c20-19(21,22)17(28)15-11-31-18(24-15)13-1-2-14(25-30-23)16(7-13)27-9-12(10-27)8-26-3-5-29-6-4-26/h1-2,7,11-12,17,25,28H,3-6,8-10,23H2.
What are the key properties of 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol?
1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 459.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(aminooxyamino)-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]phenyl]-1,3-thiazol-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 123863621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).