N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

C21H30N2O3S — CID 165015685

IUPACN-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(O)C1(CS(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C21H30N2O3S/c1-20(2,25)21(9-10-21)13-27(22,26)23-19(24)12-18-16-7-3-5-14(16)11-15-6-4-8-17(15)18/h11,25H,3-10,12-13H2,1-2H3,(H2,22,23,24,26)
InChIKeyKJOXUMBRJXPAPE-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.63
Rot. Bonds5

About N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide

N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 165015685) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.

Molecular Properties

Compound NameN-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID165015685
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(O)C1(CS(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C21H30N2O3S/c1-20(2,25)21(9-10-21)13-27(22,26)23-19(24)12-18-16-7-3-5-14(16)11-15-6-4-8-17(15)18/h11,25H,3-10,12-13H2,1-2H3,(H2,22,23,24,26)
InChIKeyKJOXUMBRJXPAPE-UHFFFAOYSA-N
XLogP2.63
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide with MolForge

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Related Compounds

N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 165062365
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)acetamide
CID 146570552
N-[amino-[4-(dimethylamino)cyclohexyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 164949578
N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 146613013
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 159859678
N-[amino-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-(1-methylpiperidin-3-yl)amino]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 155396528
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 161279477
sodium [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]azanide
CID 175793204
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-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide
CID 160546933
1-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-3-(dimethylamino-methyl-oxo-λ6-sulfanylidene)urea
CID 154660331

Frequently Asked Questions

What is the IUPAC name of N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The IUPAC name of N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (CID 165015685) is N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.
What is the SMILES notation for N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The canonical SMILES for N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is CC(C)(O)C1(CS(N)(=O)=NC(=O)Cc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is KJOXUMBRJXPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-20(2,25)21(9-10-21)13-27(22,26)23-19(24)12-18-16-7-3-5-14(16)11-15-6-4-8-17(15)18/h11,25H,3-10,12-13H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 390.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 165015685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).