(3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H27ClN6OS — CID 164745726

IUPAC(3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ccn(C)n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H27ClN6OS/c1-15-22(25)23(14-31-15)7-10-30(11-8-23)19-12-27-20(13-26-19)32-18-5-3-4-16(21(18)24)17-6-9-29(2)28-17/h3-6,9,12-13,15,22H,7-8,10-11,14,25H2,1-2H3/t15-,22+/m0/s1
InChIKeyYJBDVTPNEVMDJS-OYHNWAKOSA-N
MW471.03 g/mol
LogP4.01
Rot. Bonds4

About (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745726) has the molecular formula C23H27ClN6OS and a molecular weight of 471.03 g/mol. Its IUPAC name is (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]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-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745726
Molecular FormulaC23H27ClN6OS
Molecular Weight471.03 g/mol
Exact Mass470.17
IUPAC Name(3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ccn(C)n5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C23H27ClN6OS/c1-15-22(25)23(14-31-15)7-10-30(11-8-23)19-12-27-20(13-26-19)32-18-5-3-4-16(21(18)24)17-6-9-29(2)28-17/h3-6,9,12-13,15,22H,7-8,10-11,14,25H2,1-2H3/t15-,22+/m0/s1
InChIKeyYJBDVTPNEVMDJS-OYHNWAKOSA-N
XLogP4.01
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]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-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745726) is (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]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-(1-methylpyrazol-3-yl)phenyl]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-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5ccn(C)n5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is YJBDVTPNEVMDJS-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H27ClN6OS/c1-15-22(25)23(14-31-15)7-10-30(11-8-23)19-12-27-20(13-26-19)32-18-5-3-4-16(21(18)24)17-6-9-29(2)28-17/h3-6,9,12-13,15,22H,7-8,10-11,14,25H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 471.03 g/mol, XLogP of 4.01, 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-(1-methylpyrazol-3-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).