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

C22H31F2N3O4S2 — CID 137459373

IUPACN-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1nc(C(C)(C)O)sc1S(N)(=O)=NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C
InChIInChI=1S/C22H31F2N3O4S2/c1-11(2)15-8-14(31-21(23)24)9-16(12(3)4)17(15)10-18(28)27-33(25,30)19-13(5)26-20(32-19)22(6,7)29/h8-9,11-12,21,29H,10H2,1-7H3,(H2,25,27,28,30)
InChIKeyXNCKVLXNAOBDOP-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.00
Rot. Bonds8

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

N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 137459373) has the molecular formula C22H31F2N3O4S2 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID137459373
Molecular FormulaC22H31F2N3O4S2
Molecular Weight503.64 g/mol
Exact Mass503.17
IUPAC NameN-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1nc(C(C)(C)O)sc1S(N)(=O)=NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C
InChIInChI=1S/C22H31F2N3O4S2/c1-11(2)15-8-14(31-21(23)24)9-16(12(3)4)17(15)10-18(28)27-33(25,30)19-13(5)26-20(32-19)22(6,7)29/h8-9,11-12,21,29H,10H2,1-7H3,(H2,25,27,28,30)
InChIKeyXNCKVLXNAOBDOP-UHFFFAOYSA-N
XLogP5.00
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (CID 137459373) is N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is Cc1nc(C(C)(C)O)sc1S(N)(=O)=NC(=O)Cc1c(C(C)C)cc(OC(F)F)cc1C(C)C.
What is the InChIKey of N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is XNCKVLXNAOBDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O4S2/c1-11(2)15-8-14(31-21(23)24)9-16(12(3)4)17(15)10-18(28)27-33(25,30)19-13(5)26-20(32-19)22(6,7)29/h8-9,11-12,21,29H,10H2,1-7H3,(H2,25,27,28,30).
What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 503.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 137459373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).