3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile

C11H12ClN3O2S — CID 47279516

IUPAC3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H12ClN3O2S/c12-9-8(7-13)10(18-14-9)15-3-1-11(2-4-15)16-5-6-17-11/h1-6H2
InChIKeyPGIHUXMUNQMRCO-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.01
Rot. Bonds1

About 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile

3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile (PubChem CID 47279516) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
PubChem CID47279516
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H12ClN3O2S/c12-9-8(7-13)10(18-14-9)15-3-1-11(2-4-15)16-5-6-17-11/h1-6H2
InChIKeyPGIHUXMUNQMRCO-UHFFFAOYSA-N
XLogP2.01
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile (CID 47279516) is 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile?
The InChIKey is PGIHUXMUNQMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-9-8(7-13)10(18-14-9)15-3-1-11(2-4-15)16-5-6-17-11/h1-6H2.
What are the key properties of 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile has a molecular weight of 285.76 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47279516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).