(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

C21H25ClN6OS — CID 171722781

IUPAC(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
SMILESCC1N=c2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(Cl)c2=N1
InChIInChI=1S/C21H25ClN6OS/c1-12-20(23)21(11-29-12)5-7-28(8-6-21)16-9-25-17(10-24-16)30-15-4-3-14-19(18(15)22)27-13(2)26-14/h3-4,9-10,12-13,20H,5-8,11,23H2,1-2H3/t12-,13?,20+/m0/s1
InChIKeyOWZUQRQSZCKUEC-JINAVZGSSA-N
MW444.99 g/mol
LogP2.21
Rot. Bonds3

About (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

(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 (PubChem CID 171722781) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171722781
Molecular FormulaC21H25ClN6OS
Molecular Weight444.99 g/mol
Exact Mass444.15
IUPAC Name(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
SMILESCC1N=c2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(Cl)c2=N1
InChIInChI=1S/C21H25ClN6OS/c1-12-20(23)21(11-29-12)5-7-28(8-6-21)16-9-25-17(10-24-16)30-15-4-3-14-19(18(15)22)27-13(2)26-14/h3-4,9-10,12-13,20H,5-8,11,23H2,1-2H3/t12-,13?,20+/m0/s1
InChIKeyOWZUQRQSZCKUEC-JINAVZGSSA-N
XLogP2.21
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3S,4S)-8-[5-[2-chloro-3-(pyrazin-2-ylmethyl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164966337
6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166465089
(3S,4S)-8-[5-[2-chloro-3-(2,3-dihydro-1,3-thiazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166932859
[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-3-fluoroazetidin-3-yl]methanol
CID 162523201
2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1,3-oxazole-4-carboxamide
CID 163551496
3-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]propanenitrile
CID 171837066
(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
3-[2-[6-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-5-chloro-4-oxoquinazolin-3-yl]ethyl]-1,3-oxazolidin-2-one
CID 171722778
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
CID 170089651
2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone
CID 164961892
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea
CID 170088918
(3S,4S)-8-[5-[[3-chloro-2-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 170741903

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1N=c2ccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c(Cl)c2=N1.
What is the InChIKey of (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?
The InChIKey is OWZUQRQSZCKUEC-JINAVZGSSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-12-20(23)21(11-29-12)5-7-28(8-6-21)16-9-25-17(10-24-16)30-15-4-3-14-19(18(15)22)27-13(2)26-14/h3-4,9-10,12-13,20H,5-8,11,23H2,1-2H3/t12-,13?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.99 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171722781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).