1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea

C20H22N4O4S2 — CID 164927406

IUPAC1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
SMILESCC(C)(O)c1ncsc1S(=O)(=O)NC(=O)Nc1c2c(c(C#N)c3c1CCC3)CCC2
InChIInChI=1S/C20H22N4O4S2/c1-20(2,26)17-18(29-10-22-17)30(27,28)24-19(25)23-16-13-7-3-5-11(13)15(9-21)12-6-4-8-14(12)16/h10,26H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyCZOPGSUFMVLOJO-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.73
Rot. Bonds4

About 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea

1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea (PubChem CID 164927406) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
PubChem CID164927406
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
SMILESCC(C)(O)c1ncsc1S(=O)(=O)NC(=O)Nc1c2c(c(C#N)c3c1CCC3)CCC2
InChIInChI=1S/C20H22N4O4S2/c1-20(2,26)17-18(29-10-22-17)30(27,28)24-19(25)23-16-13-7-3-5-11(13)15(9-21)12-6-4-8-14(12)16/h10,26H,3-8H2,1-2H3,(H2,23,24,25)
InChIKeyCZOPGSUFMVLOJO-UHFFFAOYSA-N
XLogP2.73
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea with MolForge

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Related Compounds

1-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
CID 153337559
1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 175994523
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CID 156840085
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
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CID 175753214
CID 175753214
1-[3-cyano-5-(1,2-dihydroxypropan-2-yl)thiophen-2-yl]sulfonyl-3-[3-(1-cyclopropylethyl)-2-bicyclo[4.2.0]octa-1(6),2,4-trienyl]urea
CID 175452644
1-(5-aminopyrazin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076531
2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate
CID 146612128
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
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2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-dimethylpyrimidine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The IUPAC name of 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea (CID 164927406) is 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea.
What is the SMILES notation for 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The canonical SMILES for 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea is CC(C)(O)c1ncsc1S(=O)(=O)NC(=O)Nc1c2c(c(C#N)c3c1CCC3)CCC2.
What is the InChIKey of 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
The InChIKey is CZOPGSUFMVLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-20(2,26)17-18(29-10-22-17)30(27,28)24-19(25)23-16-13-7-3-5-11(13)15(9-21)12-6-4-8-14(12)16/h10,26H,3-8H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea?
1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea has a molecular weight of 446.55 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea is sourced from PubChem (CID 164927406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).