[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

C17H21N5O2S — CID 131945064

IUPAC[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESNc1ccnc(N2CCOC3(CCN(C(=O)c4ccsc4)CC3)C2)n1
InChIInChI=1S/C17H21N5O2S/c18-14-1-5-19-16(20-14)22-8-9-24-17(12-22)3-6-21(7-4-17)15(23)13-2-10-25-11-13/h1-2,5,10-11H,3-4,6-9,12H2,(H2,18,19,20)
InChIKeyDDMURVLPSPDWMZ-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.63
Rot. Bonds2

About [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (PubChem CID 131945064) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
PubChem CID131945064
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESNc1ccnc(N2CCOC3(CCN(C(=O)c4ccsc4)CC3)C2)n1
InChIInChI=1S/C17H21N5O2S/c18-14-1-5-19-16(20-14)22-8-9-24-17(12-22)3-6-21(7-4-17)15(23)13-2-10-25-11-13/h1-2,5,10-11H,3-4,6-9,12H2,(H2,18,19,20)
InChIKeyDDMURVLPSPDWMZ-UHFFFAOYSA-N
XLogP1.63
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97450861
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone
CID 131649578
[4-(5-fluoropyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(furan-3-yl)methanone
CID 97451019
[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 125461881
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
4-prop-2-enyl-9-(thiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384675
[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450078
11-benzyl-3-(thiophene-3-carbonyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155502645
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 131687867
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155855024
9-methyl-4-(4-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138378631
[(6S)-8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97492248

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (CID 131945064) is [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is Nc1ccnc(N2CCOC3(CCN(C(=O)c4ccsc4)CC3)C2)n1.
What is the InChIKey of [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The InChIKey is DDMURVLPSPDWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-14-1-5-19-16(20-14)22-8-9-24-17(12-22)3-6-21(7-4-17)15(23)13-2-10-25-11-13/h1-2,5,10-11H,3-4,6-9,12H2,(H2,18,19,20).
What are the key properties of [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
[4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone has a molecular weight of 359.46 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminopyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 131945064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).