N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

C22H25FN4O3S — CID 162488158

IUPACN-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCOc1ncc(C2=CC=CC(F)C2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C22H25FN4O3S/c1-29-19-17-18(16(12-24-19)14-3-2-4-15(23)11-14)31-20(25-17)26-21(28)27-8-5-22(13-27)6-9-30-10-7-22/h2-4,12,15H,5-11,13H2,1H3,(H,25,26,28)
InChIKeyLQEWATBZCJPQNJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.42
Rot. Bonds3

About N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 162488158) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound NameN-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
PubChem CID162488158
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCOc1ncc(C2=CC=CC(F)C2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C22H25FN4O3S/c1-29-19-17-18(16(12-24-19)14-3-2-4-15(23)11-14)31-20(25-17)26-21(28)27-8-5-22(13-27)6-9-30-10-7-22/h2-4,12,15H,5-11,13H2,1H3,(H,25,26,28)
InChIKeyLQEWATBZCJPQNJ-UHFFFAOYSA-N
XLogP4.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide with MolForge

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Related Compounds

1-{5-[2-(Morpholin-4-Yl)ethoxy]-6-(Pyridin-3-Yl)[1,3]thiazolo[5,4-B]pyridin-2-Yl}-3-Prop-2-En-1-Ylurea
CID 59352802
1-Ethyl-3-[6-(6-fluoro-3-pyridyl)-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352798
1-Ethyl-3-[6-(3-pyridyl)-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352812
1-Allyl-3-[5-(2-methoxyethoxy)-6-(3-pyridyl)thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352819
1-Ethyl-3-[5-(2-methoxyethoxy)-6-(3-pyridyl)thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352825
1-Ethyl-3-[6-(5-fluoro-3-pyridyl)-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352845
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-methylpiperidine-1-carboxamide
CID 146652574
M1069 (free base)
CID 154659422
1-Ethyl-3-[6-(6-methyl-3-pyridyl)-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713304
1-Ethyl-3-[6-(5-methoxy-3-pyridyl)-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713305
1-[6-[6-(2-Dimethylaminoethyloxy)-3-pyridyl]-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]-3-ethyl-urea
CID 72713308
1-[6-[5-(2-Dimethylaminoethyloxy)-3-pyridyl]-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]-3-ethyl-urea
CID 72713309

Frequently Asked Questions

What is the IUPAC name of N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The IUPAC name of N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (CID 162488158) is N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is COc1ncc(C2=CC=CC(F)C2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12.
What is the InChIKey of N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is LQEWATBZCJPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-29-19-17-18(16(12-24-19)14-3-2-4-15(23)11-14)31-20(25-17)26-21(28)27-8-5-22(13-27)6-9-30-10-7-22/h2-4,12,15H,5-11,13H2,1H3,(H,25,26,28).
What are the key properties of N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 162488158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).