(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

C18H28N4O3S — CID 95724261

IUPAC(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C18H28N4O3S/c1-13-16(14(2)20-19-13)26(24,25)22-10-8-18(12-22)7-4-9-21(17(18)23)11-15-5-3-6-15/h15H,3-12H2,1-2H3,(H,19,20)/t18-/m0/s1
InChIKeyDRFHRTXJYYXYBK-SFHVURJKSA-N
MW380.51 g/mol
LogP1.83
Rot. Bonds4

About (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 95724261) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID95724261
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C18H28N4O3S/c1-13-16(14(2)20-19-13)26(24,25)22-10-8-18(12-22)7-4-9-21(17(18)23)11-15-5-3-6-15/h15H,3-12H2,1-2H3,(H,19,20)/t18-/m0/s1
InChIKeyDRFHRTXJYYXYBK-SFHVURJKSA-N
XLogP1.83
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one (CID 95724261) is (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one is Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1.
What is the InChIKey of (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is DRFHRTXJYYXYBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-13-16(14(2)20-19-13)26(24,25)22-10-8-18(12-22)7-4-9-21(17(18)23)11-15-5-3-6-15/h15H,3-12H2,1-2H3,(H,19,20)/t18-/m0/s1.
What are the key properties of (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 380.51 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(cyclobutylmethyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 95724261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).