1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H29N5O5S — CID 146610748

IUPAC1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CO)(CO)n1nc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CO
InChIInChI=1S/C21H29N5O5S/c1-21(11-28,12-29)26-15(10-27)9-18(24-26)32(22,31)25-20(30)23-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,27-29H,2-7,10-12H2,1H3,(H3,22,23,25,30,31)
InChIKeyVNLWYZAGCFBYBI-UHFFFAOYSA-N
MW463.56 g/mol
LogP0.99
Rot. Bonds6

About 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146610748) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146610748
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(CO)(CO)n1nc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CO
InChIInChI=1S/C21H29N5O5S/c1-21(11-28,12-29)26-15(10-27)9-18(24-26)32(22,31)25-20(30)23-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,27-29H,2-7,10-12H2,1H3,(H3,22,23,25,30,31)
InChIKeyVNLWYZAGCFBYBI-UHFFFAOYSA-N
XLogP0.99
TPSA163.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610658
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
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
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-[amino-[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370006
1-[amino-(3-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370310
1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146571308
1-[amino-[(6R)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369866
1-[amino-[(6R)-6-fluoro-6-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165369952

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146610748) is 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-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-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(CO)(CO)n1nc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CO.
What is the InChIKey of 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is VNLWYZAGCFBYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-21(11-28,12-29)26-15(10-27)9-18(24-26)32(22,31)25-20(30)23-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,27-29H,2-7,10-12H2,1H3,(H3,22,23,25,30,31).
What are the key properties of 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 463.56 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[1-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(hydroxymethyl)pyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146610748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).