(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

C22H26ClN5OS2 — CID 166932859

IUPAC(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
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(C5=CSCN5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H26ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,14,21,27H,5-8,12-13,24H2,1H3/t14-,21+/m0/s1
InChIKeyHTKAUGNGHYWGAI-LHSJRXKWSA-N
MW476.07 g/mol
LogP4.21
Rot. Bonds4

About (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

(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 (PubChem CID 166932859) has the molecular formula C22H26ClN5OS2 and a molecular weight of 476.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166932859
Molecular FormulaC22H26ClN5OS2
Molecular Weight476.07 g/mol
Exact Mass475.13
IUPAC Name(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
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(C5=CSCN5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C22H26ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,14,21,27H,5-8,12-13,24H2,1H3/t14-,21+/m0/s1
InChIKeyHTKAUGNGHYWGAI-LHSJRXKWSA-N
XLogP4.21
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.07
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
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
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
CID 166932722
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
[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
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
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-piperidin-1-ylsulfonylurea
CID 170089798
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-(oxan-4-ylsulfonyl)urea
CID 170089653
(3S,4S)-8-[6-[2-chloro-3-(1-ethylpyrazol-3-yl)phenyl]sulfanylpyridazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166070524
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-(benzenesulfonyl)urea
CID 170088825

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(C5=CSCN5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (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?
The InChIKey is HTKAUGNGHYWGAI-LHSJRXKWSA-N. The full InChI is InChI=1S/C22H26ClN5OS2/c1-14-21(24)22(12-29-14)5-7-28(8-6-22)18-9-26-19(10-25-18)31-17-4-2-3-15(20(17)23)16-11-30-13-27-16/h2-4,9-11,14,21,27H,5-8,12-13,24H2,1H3/t14-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.07 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166932859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).