(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C22H37N3O4S — CID 29024130

IUPAC(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H37N3O4S/c1-27-22-15-19(16-23-5-2-6-24-7-11-28-12-8-24)3-4-21(22)29-18-20(26)17-25-9-13-30-14-10-25/h3-4,15,20,23,26H,2,5-14,16-18H2,1H3/t20-/m0/s1
InChIKeyZENJBUOZTCVSTD-FQEVSTJZSA-N
MW439.62 g/mol
LogP1.30
Rot. Bonds12

About (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 29024130) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID29024130
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H37N3O4S/c1-27-22-15-19(16-23-5-2-6-24-7-11-28-12-8-24)3-4-21(22)29-18-20(26)17-25-9-13-30-14-10-25/h3-4,15,20,23,26H,2,5-14,16-18H2,1H3/t20-/m0/s1
InChIKeyZENJBUOZTCVSTD-FQEVSTJZSA-N
XLogP1.30
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
(2S)-1-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280044
1-[4-(ethylaminomethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45240559
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
(2R)-1-[2-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 26405119
1-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45230545
(2S)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97284756
(2S)-1-[2-methoxy-4-[(2-phenoxyethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29027193
(2R)-1-[4-[[2-(furan-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 26412645
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557
(2R)-1-[4-[(cyclohexylmethylamino)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28872431

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 29024130) is (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCCCN2CCOCC2)ccc1OC[C@@H](O)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is ZENJBUOZTCVSTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-27-22-15-19(16-23-5-2-6-24-7-11-28-12-8-24)3-4-21(22)29-18-20(26)17-25-9-13-30-14-10-25/h3-4,15,20,23,26H,2,5-14,16-18H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 439.62 g/mol, XLogP of 1.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 29024130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).