3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide

C24H33ClN6O2S2 — CID 118247982

IUPAC3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(C(N)=O)c3Cl)c(N)n1)CC2
InChIInChI=1S/C24H33ClN6O2S2/c1-23(2,3)35(33)30-17-8-5-9-24(17)10-12-31(13-11-24)18-14-28-22(20(26)29-18)34-16-7-4-6-15(19(16)25)21(27)32/h4,6-7,14,17,30H,5,8-13H2,1-3H3,(H2,26,29)(H2,27,32)/t17-,35-/m1/s1
InChIKeyRVRMCFUVHJCSLS-YQXIYLPXSA-N
MW537.16 g/mol
LogP4.15
Rot. Bonds6

About 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide

3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide (PubChem CID 118247982) has the molecular formula C24H33ClN6O2S2 and a molecular weight of 537.16 g/mol. Its IUPAC name is 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide.

Molecular Properties

Compound Name3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
PubChem CID118247982
Molecular FormulaC24H33ClN6O2S2
Molecular Weight537.16 g/mol
Exact Mass536.18
IUPAC Name3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(C(N)=O)c3Cl)c(N)n1)CC2
InChIInChI=1S/C24H33ClN6O2S2/c1-23(2,3)35(33)30-17-8-5-9-24(17)10-12-31(13-11-24)18-14-28-22(20(26)29-18)34-16-7-4-6-15(19(16)25)21(27)32/h4,6-7,14,17,30H,5,8-13H2,1-3H3,(H2,26,29)(H2,27,32)/t17-,35-/m1/s1
InChIKeyRVRMCFUVHJCSLS-YQXIYLPXSA-N
XLogP4.15
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.16
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide with MolForge

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Launch Full Analysis

Related Compounds

(R)-N-[7-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-azaspiro[3.5]nonan-3-yl]-2-methylpropane-2-sulfinamide
CID 144887444
(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]-8-azaspiro[4.5]decan-4-amine;N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 160854454
tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
CID 174025277
(S)-N-[8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-3-fluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 163686081
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
(S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 163646203
N-[(4R)-8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 155408810
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
(R)-N-[(1S)-1'-[6-amino-5-[5-chloro-3-(2-hydroxy-2-methylpropyl)-4-oxoquinazolin-6-yl]sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 171837094
tert-butyl 9-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782778
8-[6-amino-5-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123512951
3-(3-amino-2-chlorophenyl)sulfanyl-6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;2-methylpropane;thiohydroxylamine
CID 144887467

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide?
The IUPAC name of 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide (CID 118247982) is 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide.
What is the SMILES notation for 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide?
The canonical SMILES for 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide is CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(C(N)=O)c3Cl)c(N)n1)CC2.
What is the InChIKey of 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide?
The InChIKey is RVRMCFUVHJCSLS-YQXIYLPXSA-N. The full InChI is InChI=1S/C24H33ClN6O2S2/c1-23(2,3)35(33)30-17-8-5-9-24(17)10-12-31(13-11-24)18-14-28-22(20(26)29-18)34-16-7-4-6-15(19(16)25)21(27)32/h4,6-7,14,17,30H,5,8-13H2,1-3H3,(H2,26,29)(H2,27,32)/t17-,35-/m1/s1.
What are the key properties of 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide?
3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide has a molecular weight of 537.16 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-[(4R)-4-[[(R)-tert-butylsulfinyl]amino]-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzamide is sourced from PubChem (CID 118247982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).