(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C17H23N5O2S — CID 40798893

IUPAC(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C)C[C@@H](C)O1
InChIInChI=1S/C17H23N5O2S/c1-11-9-22(10-12(2)24-11)16(23)13(3)25-17-20-19-15(21(17)4)14-5-7-18-8-6-14/h5-8,11-13H,9-10H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyOAKOEHCQQFQVMV-JHJVBQTASA-N
MW361.47 g/mol
LogP1.99
Rot. Bonds4

About (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 40798893) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID40798893
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C)C[C@@H](C)O1
InChIInChI=1S/C17H23N5O2S/c1-11-9-22(10-12(2)24-11)16(23)13(3)25-17-20-19-15(21(17)4)14-5-7-18-8-6-14/h5-8,11-13H,9-10H2,1-4H3/t11-,12-,13-/m1/s1
InChIKeyOAKOEHCQQFQVMV-JHJVBQTASA-N
XLogP1.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895146
(2S)-N-carbamoyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2090903
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895202
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 11918352
(2S)-N-(4-acetamidophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7894944
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40798897
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
(2R)-N-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895169
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7895156
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7210403
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 40798893) is (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H]1CN(C(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C)C[C@@H](C)O1.
What is the InChIKey of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is OAKOEHCQQFQVMV-JHJVBQTASA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-11-9-22(10-12(2)24-11)16(23)13(3)25-17-20-19-15(21(17)4)14-5-7-18-8-6-14/h5-8,11-13H,9-10H2,1-4H3/t11-,12-,13-/m1/s1.
What are the key properties of (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 40798893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).