2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

C24H30N4O3S — CID 67450125

IUPAC2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CCC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C24H30N4O3S/c1-17-14-25-15-23(26-17)28-24(9-11-32(28,30)31)8-10-27(18(2)13-24)16-19-6-7-22(29)21(12-19)20-4-3-5-20/h6-7,9,11-12,14-15,18,20,29H,3-5,8,10,13,16H2,1-2H3/t18-,24-/m0/s1
InChIKeyBHCLLUHWRSSKIF-UUOWRZLLSA-N
MW454.60 g/mol
LogP3.84
Rot. Bonds4

About 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (PubChem CID 67450125) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.

Molecular Properties

Compound Name2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
PubChem CID67450125
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CCC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C24H30N4O3S/c1-17-14-25-15-23(26-17)28-24(9-11-32(28,30)31)8-10-27(18(2)13-24)16-19-6-7-22(29)21(12-19)20-4-3-5-20/h6-7,9,11-12,14-15,18,20,29H,3-5,8,10,13,16H2,1-2H3/t18-,24-/m0/s1
InChIKeyBHCLLUHWRSSKIF-UUOWRZLLSA-N
XLogP3.84
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The IUPAC name of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (CID 67450125) is 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.
What is the SMILES notation for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The canonical SMILES for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is Cc1cncc(N2[C@]3(C=CS2(=O)=O)CCN(Cc2ccc(O)c(C4CCC4)c2)[C@@H](C)C3)n1.
What is the InChIKey of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The InChIKey is BHCLLUHWRSSKIF-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-14-25-15-23(26-17)28-24(9-11-32(28,30)31)8-10-27(18(2)13-24)16-19-6-7-22(29)21(12-19)20-4-3-5-20/h6-7,9,11-12,14-15,18,20,29H,3-5,8,10,13,16H2,1-2H3/t18-,24-/m0/s1.
What are the key properties of 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol has a molecular weight of 454.60 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-[[(5R,7S)-7-methyl-1-(6-methylpyrazin-2-yl)-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is sourced from PubChem (CID 67450125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).