N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide

C20H22N6O2S — CID 3785464

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
SMILESS=C(NC1Cc2ccccc2C1)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C20H22N6O2S/c29-20(22-16-10-14-4-1-2-5-15(14)11-16)25-8-9-27-17(12-25)13-28-26-19-18(23-24-26)6-3-7-21-19/h1-7,16-17H,8-13H2,(H,22,29)
InChIKeyUWCSETJWQCMTGQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.00
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide

N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide (PubChem CID 3785464) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
PubChem CID3785464
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
SMILESS=C(NC1Cc2ccccc2C1)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C20H22N6O2S/c29-20(22-16-10-14-4-1-2-5-15(14)11-16)25-8-9-27-17(12-25)13-28-26-19-18(23-24-26)6-3-7-21-19/h1-7,16-17H,8-13H2,(H,22,29)
InChIKeyUWCSETJWQCMTGQ-UHFFFAOYSA-N
XLogP1.00
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
CID 3689884
methyl 2-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbonyl]amino]benzoate
CID 3475985
2H-benzotriazol-5-yl-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 6413056
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 5128261
[4-(1H-pyrazol-5-yl)phenyl]-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3561816
(6-chloro-2H-chromen-3-yl)-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3375909
1-methyl-5-pyridin-3-yl-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 3833751
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
4-methyl-7-[2-oxo-2-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethoxy]chromen-2-one
CID 3711655
2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 3836749
[5-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methyl]furan-2-yl]methyl acetate
CID 74226222
N-cyclohexyl-2-(pyrimidin-2-yloxymethyl)morpholine-4-carboxamide
CID 3838021

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide (CID 3785464) is N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide is S=C(NC1Cc2ccccc2C1)N1CCOC(COn2nnc3cccnc32)C1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide?
The InChIKey is UWCSETJWQCMTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c29-20(22-16-10-14-4-1-2-5-15(14)11-16)25-8-9-27-17(12-25)13-28-26-19-18(23-24-26)6-3-7-21-19/h1-7,16-17H,8-13H2,(H,22,29).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide has a molecular weight of 410.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide is sourced from PubChem (CID 3785464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).