(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H25ClN6OS — CID 159742132

IUPAC(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H25ClN6OS/c1-15-22(25)23(14-31-15)5-9-30(10-6-23)19-12-29-20(13-28-19)32-18-4-2-3-16(21(18)24)17-11-26-7-8-27-17/h2-4,7-8,11-13,15,22H,5-6,9-10,14,25H2,1H3/t15-,22+/m0/s1
InChIKeyNCOZWQXUUCXVIA-OYHNWAKOSA-N
MW469.01 g/mol
LogP4.07
Rot. Bonds4

About (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 159742132) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID159742132
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H25ClN6OS/c1-15-22(25)23(14-31-15)5-9-30(10-6-23)19-12-29-20(13-28-19)32-18-4-2-3-16(21(18)24)17-11-26-7-8-27-17/h2-4,7-8,11-13,15,22H,5-6,9-10,14,25H2,1H3/t15-,22+/m0/s1
InChIKeyNCOZWQXUUCXVIA-OYHNWAKOSA-N
XLogP4.07
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 159742132) is (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NCOZWQXUUCXVIA-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-15-22(25)23(14-31-15)5-9-30(10-6-23)19-12-29-20(13-28-19)32-18-4-2-3-16(21(18)24)17-11-26-7-8-27-17/h2-4,7-8,11-13,15,22H,5-6,9-10,14,25H2,1H3/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 469.01 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 159742132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).