[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate

C24H28N3O5S2- — CID 146315223

IUPAC[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2nc3ccc(-c4ccc(CS(=O)[O-])cc4)nc3s2)CC1
InChIInChI=1S/C24H29N3O5S2/c1-15(2)31-24(28)27-12-10-18(11-13-27)16(3)32-23-26-21-9-8-20(25-22(21)33-23)19-6-4-17(5-7-19)14-34(29)30/h4-9,15-16,18H,10-14H2,1-3H3,(H,29,30)/p-1
InChIKeyUQKJADCTKHIDCH-UHFFFAOYSA-M
MW502.64 g/mol
LogP4.76
Rot. Bonds7

About [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate

[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate (PubChem CID 146315223) has the molecular formula C24H28N3O5S2- and a molecular weight of 502.64 g/mol. Its IUPAC name is [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
PubChem CID146315223
Molecular FormulaC24H28N3O5S2-
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC Name[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
SMILESCC(C)OC(=O)N1CCC(C(C)Oc2nc3ccc(-c4ccc(CS(=O)[O-])cc4)nc3s2)CC1
InChIInChI=1S/C24H29N3O5S2/c1-15(2)31-24(28)27-12-10-18(11-13-27)16(3)32-23-26-21-9-8-20(25-22(21)33-23)19-6-4-17(5-7-19)14-34(29)30/h4-9,15-16,18H,10-14H2,1-3H3,(H,29,30)/p-1
InChIKeyUQKJADCTKHIDCH-UHFFFAOYSA-M
XLogP4.76
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985275
[4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
CID 146315229
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319
2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
CID 131998369
5-[4-[1-[[5-(4-cyclopropylsulfinylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131985251
ethane;2-[1-[1-(5-ethenyl-2-pyridinyl)piperidin-4-yl]ethoxy]-5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridine
CID 145380286
5-(4-methylsulfonylphenyl)-2-[1-[1-(1-methyltetrazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
CID 131985167
5-(6-methylsulfonyl-3-pyridinyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
CID 131985248
[4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid
CID 146315244
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
2-[(1S)-1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine
CID 131985242
5-bromo-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;(4-methylsulfonylphenyl)boronic acid;5-(4-methylsulfonylphenyl)-2-[1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine
CID 158471195

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate (CID 146315223) is [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate is CC(C)OC(=O)N1CCC(C(C)Oc2nc3ccc(-c4ccc(CS(=O)[O-])cc4)nc3s2)CC1.
What is the InChIKey of [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?
The InChIKey is UQKJADCTKHIDCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O5S2/c1-15(2)31-24(28)27-12-10-18(11-13-27)16(3)32-23-26-21-9-8-20(25-22(21)33-23)19-6-4-17(5-7-19)14-34(29)30/h4-9,15-16,18H,10-14H2,1-3H3,(H,29,30)/p-1.
What are the key properties of [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?
[4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate has a molecular weight of 502.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 146315223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).