9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C17H22N4O2S — CID 97451101

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(CN2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)cn1
InChIInChI=1S/C17H22N4O2S/c1-19-9-14(8-18-19)10-20-5-3-17(4-6-20)13-21(16(22)11-23-17)15-2-7-24-12-15/h2,7-9,12H,3-6,10-11,13H2,1H3
InChIKeyJDCHJXUOFGOWPO-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.88
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97451101) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97451101
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(CN2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)cn1
InChIInChI=1S/C17H22N4O2S/c1-19-9-14(8-18-19)10-20-5-3-17(4-6-20)13-21(16(22)11-23-17)15-2-7-24-12-15/h2,7-9,12H,3-6,10-11,13H2,1H3
InChIKeyJDCHJXUOFGOWPO-UHFFFAOYSA-N
XLogP1.88
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372532
9-(furan-3-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745410
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
9-(5-fluoropyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97385661
9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
4-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743868
9-(pyrazine-2-carbonyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451112
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743030
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372508
N-[2-[4-(1-methylpyrazol-4-yl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]acetamide
CID 97471491
9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451063

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97451101) is 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cc(CN2CCC3(CC2)CN(c2ccsc2)C(=O)CO3)cn1.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JDCHJXUOFGOWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-19-9-14(8-18-19)10-20-5-3-17(4-6-20)13-21(16(22)11-23-17)15-2-7-24-12-15/h2,7-9,12H,3-6,10-11,13H2,1H3.
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 346.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97451101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).