1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone

C22H27N5O3S — CID 53195713

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone
SMILESCc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)27-20-19(16(2)24-27)31-21(23-20)25(3)14-18(28)26-10-8-22(9-11-26)29-12-13-30-22/h4-7H,8-14H2,1-3H3
InChIKeyMBKCCNVJXUMYPE-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.90
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone (PubChem CID 53195713) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone
PubChem CID53195713
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone
SMILESCc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1
InChIInChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)27-20-19(16(2)24-27)31-21(23-20)25(3)14-18(28)26-10-8-22(9-11-26)29-12-13-30-22/h4-7H,8-14H2,1-3H3
InChIKeyMBKCCNVJXUMYPE-UHFFFAOYSA-N
XLogP2.90
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone with MolForge

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Related Compounds

2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]-N-[(2-methylphenyl)methyl]acetamide
CID 53195746
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 53195645
N-[(3-bromophenyl)methyl]-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195745
N-[(2,5-dimethoxyphenyl)methyl]-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195743
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperidin-3-yl]methanone
CID 53123168
2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]-N-(2-methylpropyl)acetamide
CID 53195788
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
N-[1-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]acetamide
CID 53195673
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-methylbutyl)acetamide
CID 53195652
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 53204274
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 43057713

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone (CID 53195713) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone is Cc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone?
The InChIKey is MBKCCNVJXUMYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)27-20-19(16(2)24-27)31-21(23-20)25(3)14-18(28)26-10-8-22(9-11-26)29-12-13-30-22/h4-7H,8-14H2,1-3H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone has a molecular weight of 441.56 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]ethanone is sourced from PubChem (CID 53195713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).