8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane

C24H28ClN5O2S — CID 167307783

IUPAC8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(OC3CCOC3)nc12
InChIInChI=1S/C24H28ClN5O2S/c25-21-18(4-3-17-22(21)29-23(28-17)32-16-5-12-31-15-16)33-20-14-26-19(13-27-20)30-10-8-24(9-11-30)6-1-2-7-24/h3-4,13-14,16H,1-2,5-12,15H2,(H,28,29)
InChIKeyRQXWKNYYCFMCQV-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.49
Rot. Bonds5

About 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane

8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 167307783) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID167307783
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(OC3CCOC3)nc12
InChIInChI=1S/C24H28ClN5O2S/c25-21-18(4-3-17-22(21)29-23(28-17)32-16-5-12-31-15-16)33-20-14-26-19(13-27-20)30-10-8-24(9-11-30)6-1-2-7-24/h3-4,13-14,16H,1-2,5-12,15H2,(H,28,29)
InChIKeyRQXWKNYYCFMCQV-UHFFFAOYSA-N
XLogP5.49
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (CID 167307783) is 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is Clc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(OC3CCOC3)nc12.
What is the InChIKey of 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is RQXWKNYYCFMCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c25-21-18(4-3-17-22(21)29-23(28-17)32-16-5-12-31-15-16)33-20-14-26-19(13-27-20)30-10-8-24(9-11-30)6-1-2-7-24/h3-4,13-14,16H,1-2,5-12,15H2,(H,28,29).
What are the key properties of 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 486.04 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 167307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).