3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C17H24N4O4S — CID 136738174

IUPAC3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CC2(CCN(C(=O)[C@H](C)Sc3nc(C)cc(=O)[nH]3)CC2)OC1=O
InChIInChI=1S/C17H24N4O4S/c1-4-20-10-17(25-16(20)24)5-7-21(8-6-17)14(23)12(3)26-15-18-11(2)9-13(22)19-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)/t12-/m0/s1
InChIKeyLLNMYRXUEICVNI-LBPRGKRZSA-N
MW380.47 g/mol
LogP1.39
Rot. Bonds4

About 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 136738174) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID136738174
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCN1CC2(CCN(C(=O)[C@H](C)Sc3nc(C)cc(=O)[nH]3)CC2)OC1=O
InChIInChI=1S/C17H24N4O4S/c1-4-20-10-17(25-16(20)24)5-7-21(8-6-17)14(23)12(3)26-15-18-11(2)9-13(22)19-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)/t12-/m0/s1
InChIKeyLLNMYRXUEICVNI-LBPRGKRZSA-N
XLogP1.39
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 136738174) is 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCN1CC2(CCN(C(=O)[C@H](C)Sc3nc(C)cc(=O)[nH]3)CC2)OC1=O.
What is the InChIKey of 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is LLNMYRXUEICVNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-4-20-10-17(25-16(20)24)5-7-21(8-6-17)14(23)12(3)26-15-18-11(2)9-13(22)19-15/h9,12H,4-8,10H2,1-3H3,(H,18,19,22)/t12-/m0/s1.
What are the key properties of 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 380.47 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 136738174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).