6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

C19H26ClN3O3S — CID 67719042

IUPAC6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Cl)cc21)N1CCC(CCCCCCO)CC1
InChIInChI=1S/C19H26ClN3O3S/c20-15-11-16-18(21-12-15)27-19(26)23(16)13-17(25)22-8-6-14(7-9-22)5-3-1-2-4-10-24/h11-12,14,24H,1-10,13H2
InChIKeyXMGAAFJNRGWPAZ-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.29
Rot. Bonds8

About 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one

6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (PubChem CID 67719042) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
PubChem CID67719042
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC Name6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
SMILESO=C(Cn1c(=O)sc2ncc(Cl)cc21)N1CCC(CCCCCCO)CC1
InChIInChI=1S/C19H26ClN3O3S/c20-15-11-16-18(21-12-15)27-19(26)23(16)13-17(25)22-8-6-14(7-9-22)5-3-1-2-4-10-24/h11-12,14,24H,1-10,13H2
InChIKeyXMGAAFJNRGWPAZ-UHFFFAOYSA-N
XLogP3.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The IUPAC name of 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one (CID 67719042) is 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is O=C(Cn1c(=O)sc2ncc(Cl)cc21)N1CCC(CCCCCCO)CC1.
What is the InChIKey of 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
The InChIKey is XMGAAFJNRGWPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c20-15-11-16-18(21-12-15)27-19(26)23(16)13-17(25)22-8-6-14(7-9-22)5-3-1-2-4-10-24/h11-12,14,24H,1-10,13H2.
What are the key properties of 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one?
6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one has a molecular weight of 411.96 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[4-(6-hydroxyhexyl)piperidin-1-yl]-2-oxoethyl]-[1,3]thiazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 67719042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).