5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

C26H30ClN3O5S2 — CID 160659725

IUPAC5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nc(C3CCN(C(=O)OCCCCCO)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C26H30ClN3O5S2/c1-37(33)21-8-5-18(6-9-21)23-25(36-22-10-7-20(27)17-28-22)35-24(29-23)19-11-13-30(14-12-19)26(32)34-16-4-2-3-15-31/h5-10,17,19,31H,2-4,11-16H2,1H3
InChIKeyRLMZYWIQHKCOOT-UHFFFAOYSA-N
MW564.13 g/mol
LogP5.76
Rot. Bonds10

About 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate

5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (PubChem CID 160659725) has the molecular formula C26H30ClN3O5S2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
PubChem CID160659725
Molecular FormulaC26H30ClN3O5S2
Molecular Weight564.13 g/mol
Exact Mass563.13
IUPAC Name5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(-c2nc(C3CCN(C(=O)OCCCCCO)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C26H30ClN3O5S2/c1-37(33)21-8-5-18(6-9-21)23-25(36-22-10-7-20(27)17-28-22)35-24(29-23)19-11-13-30(14-12-19)26(32)34-16-4-2-3-15-31/h5-10,17,19,31H,2-4,11-16H2,1H3
InChIKeyRLMZYWIQHKCOOT-UHFFFAOYSA-N
XLogP5.76
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
CID 53493257
1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol
CID 58119328
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
CID 150858027
4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(oxan-4-yl)-1,3-oxazol-4-yl]-N-ethylpiperidine-1-carboxamide
CID 53494184
4-[4-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]-N-hydroxy-N-propan-2-ylpiperidine-1-carboxamide
CID 59486627
methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate
CID 53494852
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
pentyl 4-[3-[1-(difluoromethyl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 155066728
pentyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate
CID 11749160
1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
[6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid
CID 175276283
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate (CID 160659725) is 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is CS(=O)c1ccc(-c2nc(C3CCN(C(=O)OCCCCCO)CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RLMZYWIQHKCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S2/c1-37(33)21-8-5-18(6-9-21)23-25(36-22-10-7-20(27)17-28-22)35-24(29-23)19-11-13-30(14-12-19)26(32)34-16-4-2-3-15-31/h5-10,17,19,31H,2-4,11-16H2,1H3.
What are the key properties of 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate?
5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 564.13 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160659725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).