N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C22H28FN5O5S2 — CID 167358960

About N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 167358960) has the molecular formula C22H28FN5O5S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 167358960
• Molecular Formula: C22H28FN5O5S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)N=S(=O)(NC(N)=O)c1cnc([C@](C)(O)CO)s1
• InChI: InChI=1S/C22H28FN5O5S2/c1-11(2)14-6-13(8-24)19(23)18(12(3)4)15(14)7-16(30)27-35(33,28-21(25)31)17-9-26-20(34-17)22(5,32)10-29/h6,9,11-12,29,32H,7,10H2,1-5H3,(H3,25,27,28,30,31,33)/t22-,35?/m1/s1
• InChIKey: OEUHHZPXANKBNP-HZSLSTAUSA-N
• XLogP: 2.78
• TPSA: 178.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 167358960) is N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(C#N)c(F)c(C(C)C)c1CC(=O)N=S(=O)(NC(N)=O)c1cnc([C@](C)(O)CO)s1.

What is the InChIKey of N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is OEUHHZPXANKBNP-HZSLSTAUSA-N. The full InChI is InChI=1S/C22H28FN5O5S2/c1-11(2)14-6-13(8-24)19(23)18(12(3)4)15(14)7-16(30)27-35(33,28-21(25)31)17-9-26-20(34-17)22(5,32)10-29/h6,9,11-12,29,32H,7,10H2,1-5H3,(H3,25,27,28,30,31,33)/t22-,35?/m1/s1.

What are the key properties of N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 525.63 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167358960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).