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

C25H26ClN7S — CID 167307551

IUPAC8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(Cc3cnccn3)nc12
InChIInChI=1S/C25H26ClN7S/c26-23-19(4-3-18-24(23)32-20(31-18)13-17-14-27-9-10-28-17)34-22-16-29-21(15-30-22)33-11-7-25(8-12-33)5-1-2-6-25/h3-4,9-10,14-16H,1-2,5-8,11-13H2,(H,31,32)
InChIKeyNNRSCVFEAGNWNW-UHFFFAOYSA-N
MW492.05 g/mol
LogP5.70
Rot. Bonds5

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

8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 167307551) has the molecular formula C25H26ClN7S and a molecular weight of 492.05 g/mol. Its IUPAC name is 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID167307551
Molecular FormulaC25H26ClN7S
Molecular Weight492.05 g/mol
Exact Mass491.17
IUPAC Name8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(Cc3cnccn3)nc12
InChIInChI=1S/C25H26ClN7S/c26-23-19(4-3-18-24(23)32-20(31-18)13-17-14-27-9-10-28-17)34-22-16-29-21(15-30-22)33-11-7-25(8-12-33)5-1-2-6-25/h3-4,9-10,14-16H,1-2,5-8,11-13H2,(H,31,32)
InChIKeyNNRSCVFEAGNWNW-UHFFFAOYSA-N
XLogP5.70
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 55.70
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-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane (CID 167307551) is 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is Clc1c(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc2[nH]c(Cc3cnccn3)nc12.
What is the InChIKey of 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is NNRSCVFEAGNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7S/c26-23-19(4-3-18-24(23)32-20(31-18)13-17-14-27-9-10-28-17)34-22-16-29-21(15-30-22)33-11-7-25(8-12-33)5-1-2-6-25/h3-4,9-10,14-16H,1-2,5-8,11-13H2,(H,31,32).
What are the key properties of 8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 492.05 g/mol, XLogP of 5.70, 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-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 167307551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).