1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C22H24FN5O4S2 — CID 167348281

About 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 167348281) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• PubChem CID: 167348281
• Molecular Formula: C22H24FN5O4S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.13
• IUPAC Name: 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• SMILES: CC(C)(O)c1nc(CO)c(S(N)(=O)=NC(=O)Nc2c(-c3ccncc3F)ccc3c2CCC3)s1
• InChI: InChI=1S/C22H24FN5O4S2/c1-22(2,31)20-26-17(11-29)19(33-20)34(24,32)28-21(30)27-18-13-5-3-4-12(13)6-7-15(18)14-8-9-25-10-16(14)23/h6-10,29,31H,3-5,11H2,1-2H3,(H3,24,27,28,30,32)
• InChIKey: BVEWCLWLUQRHEF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 150.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The IUPAC name of 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 167348281) is 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

What is the SMILES notation for 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The canonical SMILES for 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is CC(C)(O)c1nc(CO)c(S(N)(=O)=NC(=O)Nc2c(-c3ccncc3F)ccc3c2CCC3)s1.

What is the InChIKey of 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

The InChIKey is BVEWCLWLUQRHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-22(2,31)20-26-17(11-29)19(33-20)34(24,32)28-21(30)27-18-13-5-3-4-12(13)6-7-15(18)14-8-9-25-10-16(14)23/h6-10,29,31H,3-5,11H2,1-2H3,(H3,24,27,28,30,32).

What are the key properties of 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?

1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 505.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 167348281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).