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

C21H25ClN6OS — CID 166465240

IUPAC(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C21H25ClN6OS/c1-13-20(23)21(12-29-13)5-7-28(8-6-21)17-9-25-18(10-24-17)30-16-4-3-15-14(19(16)22)11-27(2)26-15/h3-4,9-11,13,20H,5-8,12,23H2,1-2H3/t13-,20+/m0/s1
InChIKeyNWFKHJXNUQQTHK-RNODOKPDSA-N
MW444.99 g/mol
LogP3.50
Rot. Bonds3

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

(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166465240) 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-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID166465240
Molecular FormulaC21H25ClN6OS
Molecular Weight444.99 g/mol
Exact Mass444.15
IUPAC Name(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C21H25ClN6OS/c1-13-20(23)21(12-29-13)5-7-28(8-6-21)17-9-25-18(10-24-17)30-16-4-3-15-14(19(16)22)11-27(2)26-15/h3-4,9-11,13,20H,5-8,12,23H2,1-2H3/t13-,20+/m0/s1
InChIKeyNWFKHJXNUQQTHK-RNODOKPDSA-N
XLogP3.50
TPSA82.09 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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)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-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166465240) is (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-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-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(C)cc5c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NWFKHJXNUQQTHK-RNODOKPDSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-13-20(23)21(12-29-13)5-7-28(8-6-21)17-9-25-18(10-24-17)30-16-4-3-15-14(19(16)22)11-27(2)26-15/h3-4,9-11,13,20H,5-8,12,23H2,1-2H3/t13-,20+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 444.99 g/mol, XLogP of 3.50, 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-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166465240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).