N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

C22H25FN4O3S — CID 146653044

IUPACN-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCOc1nc(F)c(C2=CC=CCC2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C22H25FN4O3S/c1-29-19-16-17(15(18(23)25-19)14-5-3-2-4-6-14)31-20(24-16)26-21(28)27-10-7-22(13-27)8-11-30-12-9-22/h2-3,5H,4,6-13H2,1H3,(H,24,26,28)
InChIKeyMVMXKGHPLKHPAI-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.61
Rot. Bonds3

About N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide

N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (PubChem CID 146653044) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
PubChem CID146653044
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
SMILESCOc1nc(F)c(C2=CC=CCC2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12
InChIInChI=1S/C22H25FN4O3S/c1-29-19-16-17(15(18(23)25-19)14-5-3-2-4-6-14)31-20(24-16)26-21(28)27-10-7-22(13-27)8-11-30-12-9-22/h2-3,5H,4,6-13H2,1H3,(H,24,26,28)
InChIKeyMVMXKGHPLKHPAI-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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

M1069 (free base)
CID 154659422
1'-acetyl-5-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449744
N-[7-(4-fluorophenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524358
N-[6-fluoro-4-methoxy-7-[3-(2-methoxyethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524361
N-[7-(3-fluorophenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524371
N-(6-fluoro-4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524374
N-[7-(2-fluorophenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524391
(3S)-3-fluoro-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidine-1-carboxamide
CID 142524407
N-[7-(2,5-difluorophenyl)-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524415
4-(difluoromethyl)-4-hydroxy-N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)piperidine-1-carboxamide
CID 142524459
4-(fluoromethyl)-4-hydroxy-N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)piperidine-1-carboxamide
CID 142524472
4-(difluoromethyl)-4-hydroxy-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]piperidine-1-carboxamide
CID 142524479

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide (CID 146653044) is N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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-cyclohexa-1,3-dien-1-yl-6-fluoro-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-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide is COc1nc(F)c(C2=CC=CCC2)c2sc(NC(=O)N3CCC4(CCOCC4)C3)nc12.
What is the InChIKey of N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
The InChIKey is MVMXKGHPLKHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-29-19-16-17(15(18(23)25-19)14-5-3-2-4-6-14)31-20(24-16)26-21(28)27-10-7-22(13-27)8-11-30-12-9-22/h2-3,5H,4,6-13H2,1H3,(H,24,26,28).
What are the key properties of N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide?
N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclohexa-1,3-dien-1-yl-6-fluoro-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 146653044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).