(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C22H21N5O2S — CID 96564347

IUPAC(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c28-21(23-13-15-9-6-12-29-15)19(14-7-2-1-3-8-14)30-22-25-20-18(26-27-22)16-10-4-5-11-17(16)24-20/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,23,28)(H,24,25,27)/t15-,19+/m0/s1
InChIKeyUENOZTDADZFTQM-HNAYVOBHSA-N
MW419.51 g/mol
LogP3.63
Rot. Bonds6

About (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 96564347) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound Name(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID96564347
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c28-21(23-13-15-9-6-12-29-15)19(14-7-2-1-3-8-14)30-22-25-20-18(26-27-22)16-10-4-5-11-17(16)24-20/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,23,28)(H,24,25,27)/t15-,19+/m0/s1
InChIKeyUENOZTDADZFTQM-HNAYVOBHSA-N
XLogP3.63
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 51901759
(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6401814
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 41134175
2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 6403093
3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 6402419
N-(oxolan-2-ylmethyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135544785
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
(2S)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 9267993
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 3383149
N-[[(2R)-oxolan-2-yl]methyl]-2-phthalazin-1-ylsulfanylacetamide
CID 95278113
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6404345

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 96564347) is (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is O=C(NC[C@@H]1CCCO1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1.
What is the InChIKey of (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is UENOZTDADZFTQM-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H21N5O2S/c28-21(23-13-15-9-6-12-29-15)19(14-7-2-1-3-8-14)30-22-25-20-18(26-27-22)16-10-4-5-11-17(16)24-20/h1-5,7-8,10-11,15,19H,6,9,12-13H2,(H,23,28)(H,24,25,27)/t15-,19+/m0/s1.
What are the key properties of (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 96564347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).