1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H24N4O4S — CID 137453321

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1
InChIInChI=1S/C19H24N4O4S/c1-19(2,25)17-21-10-15(27-17)28(20,26)23-18(24)22-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10,25H,3-8H2,1-2H3,(H3,20,22,23,24,26)
InChIKeyJXSMLQIYQQFRGA-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.81
Rot. Bonds3

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137453321) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137453321
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1
InChIInChI=1S/C19H24N4O4S/c1-19(2,25)17-21-10-15(27-17)28(20,26)23-18(24)22-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10,25H,3-8H2,1-2H3,(H3,20,22,23,24,26)
InChIKeyJXSMLQIYQQFRGA-UHFFFAOYSA-N
XLogP2.81
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137453321) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)o1.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is JXSMLQIYQQFRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-19(2,25)17-21-10-15(27-17)28(20,26)23-18(24)22-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10,25H,3-8H2,1-2H3,(H3,20,22,23,24,26).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 404.49 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137453321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).