(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

C22H32N4O3S — CID 42197241

IUPAC(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H32N4O3S/c1-28-22-11-16(12-23-13-20-18-3-2-4-19(18)24-25-20)5-6-21(22)29-15-17(27)14-26-7-9-30-10-8-26/h5-6,11,17,23,27H,2-4,7-10,12-15H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyJIRZNFIOGJFEHQ-KRWDZBQOSA-N
MW432.59 g/mol
LogP1.99
Rot. Bonds10

About (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol

(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (PubChem CID 42197241) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
PubChem CID42197241
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
SMILESCOc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)CN1CCSCC1
InChIInChI=1S/C22H32N4O3S/c1-28-22-11-16(12-23-13-20-18-3-2-4-19(18)24-25-20)5-6-21(22)29-15-17(27)14-26-7-9-30-10-8-26/h5-6,11,17,23,27H,2-4,7-10,12-15H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyJIRZNFIOGJFEHQ-KRWDZBQOSA-N
XLogP1.99
TPSA82.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29216360
1-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45238272
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
(2S)-1-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 29024130
(2R)-1-[4-[[2-(furan-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 26412645
1-[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45216893
1-(azepan-1-yl)-3-[2-methoxy-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 45227293
(2R)-1-[2-methoxy-4-[(2-propan-2-yloxyethylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 26401319
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol (CID 42197241) is (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is COc1cc(CNCc2n[nH]c3c2CCC3)ccc1OC[C@@H](O)CN1CCSCC1.
What is the InChIKey of (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
The InChIKey is JIRZNFIOGJFEHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-28-22-11-16(12-23-13-20-18-3-2-4-19(18)24-25-20)5-6-21(22)29-15-17(27)14-26-7-9-30-10-8-26/h5-6,11,17,23,27H,2-4,7-10,12-15H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol?
(2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol has a molecular weight of 432.59 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-4-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol is sourced from PubChem (CID 42197241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).