4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one

C23H28N4O4S — CID 90916091

IUPAC4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)COc4cccnc4)CC3)cc2)s1
InChIInChI=1S/C23H28N4O4S/c28-19(15-31-20-2-1-9-24-14-20)13-25-17-7-10-27(11-8-17)18-5-3-16(4-6-18)12-21-22(29)26-23(30)32-21/h1-6,9,14,17,19,25,28-29H,7-8,10-13,15H2,(H,26,30)/t19-/m0/s1
InChIKeyMRZDEOZENNTAPO-IBGZPJMESA-N
MW456.57 g/mol
LogP2.13
Rot. Bonds9

About 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 90916091) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one
PubChem CID90916091
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)COc4cccnc4)CC3)cc2)s1
InChIInChI=1S/C23H28N4O4S/c28-19(15-31-20-2-1-9-24-14-20)13-25-17-7-10-27(11-8-17)18-5-3-16(4-6-18)12-21-22(29)26-23(30)32-21/h1-6,9,14,17,19,25,28-29H,7-8,10-13,15H2,(H,26,30)/t19-/m0/s1
InChIKeyMRZDEOZENNTAPO-IBGZPJMESA-N
XLogP2.13
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86584553
2-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 126467509
N-cyclopentyl-4-[4-[[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]benzamide
CID 42480876
ethyl 4-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfinylphenoxy)propyl]amino]piperidin-1-yl]benzoate
CID 69353578
(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937666
N-[4-[4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]phenyl]cyclopentanecarboxamide
CID 45183357
5-[[4-[4-[[(2S)-2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86584555
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
4-hydroxy-5-[[4-(3-methylphenoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934058
5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 173228022
(2S)-1-(4-fluorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 93386645
methyl 2-[[(1-pyridin-3-ylpiperidin-4-yl)amino]methyl]-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 167837810

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one (CID 90916091) is 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(Cc2ccc(N3CCC(NC[C@H](O)COc4cccnc4)CC3)cc2)s1.
What is the InChIKey of 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is MRZDEOZENNTAPO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O4S/c28-19(15-31-20-2-1-9-24-14-20)13-25-17-7-10-27(11-8-17)18-5-3-16(4-6-18)12-21-22(29)26-23(30)32-21/h1-6,9,14,17,19,25,28-29H,7-8,10-13,15H2,(H,26,30)/t19-/m0/s1.
What are the key properties of 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 456.57 g/mol, XLogP of 2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90916091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).