4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol

C19H26N4O4S2 — CID 66583173

IUPAC4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(O)cc1
InChIInChI=1S/C19H26N4O4S2/c1-15-14-27-10-9-21(15)12-17-13-22(29(25,26)19-20-6-11-28-19)7-8-23(17)16-2-4-18(24)5-3-16/h2-6,11,15,17,24H,7-10,12-14H2,1H3/t15-,17-/m0/s1
InChIKeySXLPXKWLWCACGC-RDJZCZTQSA-N
MW438.58 g/mol
LogP1.45
Rot. Bonds5

About 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol

4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol (PubChem CID 66583173) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol
PubChem CID66583173
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol
SMILESC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(O)cc1
InChIInChI=1S/C19H26N4O4S2/c1-15-14-27-10-9-21(15)12-17-13-22(29(25,26)19-20-6-11-28-19)7-8-23(17)16-2-4-18(24)5-3-16/h2-6,11,15,17,24H,7-10,12-14H2,1H3/t15-,17-/m0/s1
InChIKeySXLPXKWLWCACGC-RDJZCZTQSA-N
XLogP1.45
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol?
The IUPAC name of 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol (CID 66583173) is 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol is C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2nccs2)CCN1c1ccc(O)cc1.
What is the InChIKey of 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol?
The InChIKey is SXLPXKWLWCACGC-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-15-14-27-10-9-21(15)12-17-13-22(29(25,26)19-20-6-11-28-19)7-8-23(17)16-2-4-18(24)5-3-16/h2-6,11,15,17,24H,7-10,12-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol?
4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol has a molecular weight of 438.58 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-(1,3-thiazol-2-ylsulfonyl)piperazin-1-yl]phenol is sourced from PubChem (CID 66583173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).