N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide

C22H26N6O2S2 — CID 3740898

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=S)NC4Cc5ccccc5C4)CCO3)n2n1
InChIInChI=1S/C22H26N6O2S2/c1-14-9-19(28-20(23-14)25-21(26-28)32-2)30-13-18-12-27(7-8-29-18)22(31)24-17-10-15-5-3-4-6-16(15)11-17/h3-6,9,17-18H,7-8,10-13H2,1-2H3,(H,24,31)
InChIKeyYJWPJKXSPXTNQW-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.28
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide (PubChem CID 3740898) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
PubChem CID3740898
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=S)NC4Cc5ccccc5C4)CCO3)n2n1
InChIInChI=1S/C22H26N6O2S2/c1-14-9-19(28-20(23-14)25-21(26-28)32-2)30-13-18-12-27(7-8-29-18)22(31)24-17-10-15-5-3-4-6-16(15)11-17/h3-6,9,17-18H,7-8,10-13H2,1-2H3,(H,24,31)
InChIKeyYJWPJKXSPXTNQW-UHFFFAOYSA-N
XLogP2.28
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide (CID 3740898) is N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide is CSc1nc2nc(C)cc(OCC3CN(C(=S)NC4Cc5ccccc5C4)CCO3)n2n1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The InChIKey is YJWPJKXSPXTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-14-9-19(28-20(23-14)25-21(26-28)32-2)30-13-18-12-27(7-8-29-18)22(31)24-17-10-15-5-3-4-6-16(15)11-17/h3-6,9,17-18H,7-8,10-13H2,1-2H3,(H,24,31).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide has a molecular weight of 470.62 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3740898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).