(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

C27H28ClN5OS — CID 174367824

IUPAC(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4ccc5[nH]c(Cc6ccccc6)nc5c4Cl)cn3)CC2)CO1
InChIInChI=1S/C27H28ClN5OS/c1-18-14-27(17-34-18)9-11-33(12-10-27)23-15-30-24(16-29-23)35-21-8-7-20-26(25(21)28)32-22(31-20)13-19-5-3-2-4-6-19/h2-8,15-16,18H,9-14,17H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyFILJIQXOIIVWGJ-SFHVURJKSA-N
MW506.08 g/mol
LogP6.14
Rot. Bonds5

About (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (PubChem CID 174367824) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
PubChem CID174367824
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESC[C@H]1CC2(CCN(c3cnc(Sc4ccc5[nH]c(Cc6ccccc6)nc5c4Cl)cn3)CC2)CO1
InChIInChI=1S/C27H28ClN5OS/c1-18-14-27(17-34-18)9-11-33(12-10-27)23-15-30-24(16-29-23)35-21-8-7-20-26(25(21)28)32-22(31-20)13-19-5-3-2-4-6-19/h2-8,15-16,18H,9-14,17H2,1H3,(H,31,32)/t18-/m0/s1
InChIKeyFILJIQXOIIVWGJ-SFHVURJKSA-N
XLogP6.14
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane with MolForge

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Related Compounds

8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 167307551
5-chloro-3-[(4-methoxyphenyl)methyl]-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylquinazolin-4-one
CID 174367792
3-[[5-chloro-6-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzenesulfonyl fluoride
CID 174367650
4-chloro-5-[5-[4-[(2S)-2-ethoxypropyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 167307734
N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 167041177
8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 167307783
N-[2-chloro-3-[5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 166932670
(3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166465083
1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
CID 166781280
N'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanimidamide
CID 135257097
(3S,4S)-8-[5-[(4-chloro-2-methyl-2H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171722781
(3S)-8-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 139427196

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (CID 174367824) is (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is C[C@H]1CC2(CCN(c3cnc(Sc4ccc5[nH]c(Cc6ccccc6)nc5c4Cl)cn3)CC2)CO1.
What is the InChIKey of (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is FILJIQXOIIVWGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-18-14-27(17-34-18)9-11-33(12-10-27)23-15-30-24(16-29-23)35-21-8-7-20-26(25(21)28)32-22(31-20)13-19-5-3-2-4-6-19/h2-8,15-16,18H,9-14,17H2,1H3,(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 506.08 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[5-[(2-benzyl-4-chloro-1H-benzimidazol-5-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 174367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).