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

C22H33N3O2S — CID 165062365

IUPACN-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(CS(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2)C1CCCN1
InChIInChI=1S/C22H33N3O2S/c1-22(2,20-10-5-11-24-20)14-28(23,27)25-21(26)13-19-17-8-3-6-15(17)12-16-7-4-9-18(16)19/h12,20,24H,3-11,13-14H2,1-2H3,(H2,23,25,26,27)
InChIKeyRKHNJIDBRPBZLW-UHFFFAOYSA-N
MW403.59 g/mol
LogP2.85
Rot. Bonds5

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

N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide (PubChem CID 165062365) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.

Molecular Properties

Compound NameN-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
PubChem CID165062365
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
SMILESCC(C)(CS(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2)C1CCCN1
InChIInChI=1S/C22H33N3O2S/c1-22(2,20-10-5-11-24-20)14-28(23,27)25-21(26)13-19-17-8-3-6-15(17)12-16-7-4-9-18(16)19/h12,20,24H,3-11,13-14H2,1-2H3,(H2,23,25,26,27)
InChIKeyRKHNJIDBRPBZLW-UHFFFAOYSA-N
XLogP2.85
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[(2R)-pyrrolidin-2-yl]ethenyl]sulfonylpropan-2-one
CID 165052131
sodium [2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetyl]azanide
CID 175793204
N-(amino-ethyl-oxo-λ6-sulfanylidene)-2-[4,6-di(propan-2-yl)-1,3-dihydro-2-benzofuran-5-yl]acetamide
CID 153389669
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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-2-ylsulfonylurea
CID 137403631
1-[amino-[4-(azetidin-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146571021
1-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propan-2-one
CID 158485023
2-tert-butylpiperidine;sulfuric acid
CID 175316087
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
2-(2-methylbutan-2-yl)piperidine
CID 118553273

Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The IUPAC name of 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) is N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide.
What is the SMILES notation for N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The canonical SMILES for N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is CC(C)(CS(N)(=O)=NC(=O)Cc1c2c(cc3c1CCC3)CCC2)C1CCCN1.
What is the InChIKey of N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
The InChIKey is RKHNJIDBRPBZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-22(2,20-10-5-11-24-20)14-28(23,27)25-21(26)13-19-17-8-3-6-15(17)12-16-7-4-9-18(16)19/h12,20,24H,3-11,13-14H2,1-2H3,(H2,23,25,26,27).
What are the key properties of N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide?
N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide has a molecular weight of 403.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-methyl-2-pyrrolidin-2-ylpropyl)-oxo-λ6-sulfanylidene]-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide is sourced from PubChem (CID 165062365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).