N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C23H32FN3O4S2 — CID 146570515

IUPACN-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C2(F)COC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C23H32FN3O4S2/c1-13(2)16-7-15(23(24)11-31-12-23)8-17(14(3)4)18(16)9-20(28)27-33(25,30)21-26-10-19(32-21)22(5,6)29/h7-8,10,13-14,29H,9,11-12H2,1-6H3,(H2,25,27,28,30)
InChIKeyLKOIEVHWVVVLQK-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.28
Rot. Bonds7

About N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 146570515) has the molecular formula C23H32FN3O4S2 and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID146570515
Molecular FormulaC23H32FN3O4S2
Molecular Weight497.66 g/mol
Exact Mass497.18
IUPAC NameN-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(C2(F)COC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)O)s1
InChIInChI=1S/C23H32FN3O4S2/c1-13(2)16-7-15(23(24)11-31-12-23)8-17(14(3)4)18(16)9-20(28)27-33(25,30)21-26-10-19(32-21)22(5,6)29/h7-8,10,13-14,29H,9,11-12H2,1-6H3,(H2,25,27,28,30)
InChIKeyLKOIEVHWVVVLQK-UHFFFAOYSA-N
XLogP4.28
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 146570515) is N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(C2(F)COC2)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)O)s1.
What is the InChIKey of N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is LKOIEVHWVVVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4S2/c1-13(2)16-7-15(23(24)11-31-12-23)8-17(14(3)4)18(16)9-20(28)27-33(25,30)21-26-10-19(32-21)22(5,6)29/h7-8,10,13-14,29H,9,11-12H2,1-6H3,(H2,25,27,28,30).
What are the key properties of N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 497.66 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(3-fluorooxetan-3-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 146570515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).