1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione

C22H29N5O4S — CID 53111734

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CC1)OCCO2)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C22H29N5O4S/c28-18(4-5-19(29)26-11-6-22(7-12-26)30-15-16-31-22)25-9-2-10-27(14-13-25)21-24-17-3-1-8-23-20(17)32-21/h1,3,8H,2,4-7,9-16H2
InChIKeyYEDMTVROUCZCDA-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.88
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 53111734) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID53111734
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CC1)OCCO2)N1CCCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C22H29N5O4S/c28-18(4-5-19(29)26-11-6-22(7-12-26)30-15-16-31-22)25-9-2-10-27(14-13-25)21-24-17-3-1-8-23-20(17)32-21/h1,3,8H,2,4-7,9-16H2
InChIKeyYEDMTVROUCZCDA-UHFFFAOYSA-N
XLogP1.88
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111739
N-(furan-2-ylmethyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111702
1-(4-cyclohexylpiperazin-1-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 53084531
N-(4-methoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111680
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
N-(2,5-dimethoxyphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111718
3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604
3-(4-fluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535575
ethyl 3-[[4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanoyl]amino]benzoate
CID 53111698
N-(2,3-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084514

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione (CID 53111734) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC2(CC1)OCCO2)N1CCCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is YEDMTVROUCZCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c28-18(4-5-19(29)26-11-6-22(7-12-26)30-15-16-31-22)25-9-2-10-27(14-13-25)21-24-17-3-1-8-23-20(17)32-21/h1,3,8H,2,4-7,9-16H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 459.57 g/mol, XLogP of 1.88, 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)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 53111734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).