(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C19H28N4O2S — CID 42342944

IUPAC(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCn1cc(CNCc2ccccc2OC[C@@H](O)CN2CCSCC2)cn1
InChIInChI=1S/C19H28N4O2S/c1-22-13-16(11-21-22)10-20-12-17-4-2-3-5-19(17)25-15-18(24)14-23-6-8-26-9-7-23/h2-5,11,13,18,20,24H,6-10,12,14-15H2,1H3/t18-/m0/s1
InChIKeyCTMQYVRCDSKEEQ-SFHVURJKSA-N
MW376.53 g/mol
LogP1.50
Rot. Bonds9

About (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 42342944) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID42342944
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCn1cc(CNCc2ccccc2OC[C@@H](O)CN2CCSCC2)cn1
InChIInChI=1S/C19H28N4O2S/c1-22-13-16(11-21-22)10-20-12-17-4-2-3-5-19(17)25-15-18(24)14-23-6-8-26-9-7-23/h2-5,11,13,18,20,24H,6-10,12,14-15H2,1H3/t18-/m0/s1
InChIKeyCTMQYVRCDSKEEQ-SFHVURJKSA-N
XLogP1.50
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45193526
1-[2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 72900063
(2S)-1-[2-[[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 28634538
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
1-[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45237035
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-[2-[[2-imidazol-1-ylethyl(methyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45225751
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45179733

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 42342944) is (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is Cn1cc(CNCc2ccccc2OC[C@@H](O)CN2CCSCC2)cn1.
What is the InChIKey of (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is CTMQYVRCDSKEEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-22-13-16(11-21-22)10-20-12-17-4-2-3-5-19(17)25-15-18(24)14-23-6-8-26-9-7-23/h2-5,11,13,18,20,24H,6-10,12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 376.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 42342944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).