5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole

C13H18N4OS — CID 99795877

IUPAC5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole
SMILESCc1cnc(CN2CCSC[C@@H]2c2cnn(C)c2)o1
InChIInChI=1S/C13H18N4OS/c1-10-5-14-13(18-10)8-17-3-4-19-9-12(17)11-6-15-16(2)7-11/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyXGJKTORIRZVOMD-GFCCVEGCSA-N
MW278.38 g/mol
LogP2.01
Rot. Bonds3

About 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole

5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole (PubChem CID 99795877) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole
PubChem CID99795877
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole
SMILESCc1cnc(CN2CCSC[C@@H]2c2cnn(C)c2)o1
InChIInChI=1S/C13H18N4OS/c1-10-5-14-13(18-10)8-17-3-4-19-9-12(17)11-6-15-16(2)7-11/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyXGJKTORIRZVOMD-GFCCVEGCSA-N
XLogP2.01
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
CID 99833086
3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
CID 124622799
N-(ethylcarbamoyl)-2-[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 124622797
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
CID 120853784
5-(4-fluorophenyl)-2-[[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95569830
2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137060902
N-(4-fluorophenyl)-2-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 99779305
1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 99835066
6-[1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]pyridazin-3-amine
CID 167797903
2-tert-butyl-5-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95570899
5-[[3-(4-chlorophenyl)thiomorpholin-4-yl]methyl]-1,3-thiazol-2-amine
CID 120900764
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole (CID 99795877) is 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole is Cc1cnc(CN2CCSC[C@@H]2c2cnn(C)c2)o1.
What is the InChIKey of 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole?
The InChIKey is XGJKTORIRZVOMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-5-14-13(18-10)8-17-3-4-19-9-12(17)11-6-15-16(2)7-11/h5-7,12H,3-4,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole?
5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole has a molecular weight of 278.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 99795877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).