[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone

C18H22N4O2S — CID 91910431

IUPAC[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(c1ccncn1)CC2CO
InChIInChI=1S/C18H22N4O2S/c23-10-15-9-22(16-1-5-19-13-20-16)12-18(15)3-6-21(7-4-18)17(24)14-2-8-25-11-14/h1-2,5,8,11,13,15,23H,3-4,6-7,9-10,12H2
InChIKeyYYNHASRKDFIQBI-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.89
Rot. Bonds3

About [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone

[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone (PubChem CID 91910431) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
PubChem CID91910431
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)CN(c1ccncn1)CC2CO
InChIInChI=1S/C18H22N4O2S/c23-10-15-9-22(16-1-5-19-13-20-16)12-18(15)3-6-21(7-4-18)17(24)14-2-8-25-11-14/h1-2,5,8,11,13,15,23H,3-4,6-7,9-10,12H2
InChIKeyYYNHASRKDFIQBI-UHFFFAOYSA-N
XLogP1.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone (CID 91910431) is [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC2(CC1)CN(c1ccncn1)CC2CO.
What is the InChIKey of [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The InChIKey is YYNHASRKDFIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-10-15-9-22(16-1-5-19-13-20-16)12-18(15)3-6-21(7-4-18)17(24)14-2-8-25-11-14/h1-2,5,8,11,13,15,23H,3-4,6-7,9-10,12H2.
What are the key properties of [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
[4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone has a molecular weight of 358.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-pyrimidin-4-yl-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 91910431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).