3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

C17H20N4O2S — CID 118739604

IUPAC3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc(C2CC3(CCN(C(=O)c4ccsc4)CC3)NC2=O)cn1
InChIInChI=1S/C17H20N4O2S/c1-20-10-13(9-18-20)14-8-17(19-15(14)22)3-5-21(6-4-17)16(23)12-2-7-24-11-12/h2,7,9-11,14H,3-6,8H2,1H3,(H,19,22)
InChIKeyIHUSFGUVXBJPQG-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.76
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one

3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 118739604) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
PubChem CID118739604
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc(C2CC3(CCN(C(=O)c4ccsc4)CC3)NC2=O)cn1
InChIInChI=1S/C17H20N4O2S/c1-20-10-13(9-18-20)14-8-17(19-15(14)22)3-5-21(6-4-17)16(23)12-2-7-24-11-12/h2,7,9-11,14H,3-6,8H2,1H3,(H,19,22)
InChIKeyIHUSFGUVXBJPQG-UHFFFAOYSA-N
XLogP1.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10227336, Example 12
CID 121314250
N-[[5-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
CID 56824958
1-(1-Methylpyrazol-4-yl)-2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 75393458
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 97397003
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97397004
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470970
3-(1-Methylpyrazol-4-yl)-8-(thiophene-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118739608
[3-(1-Methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 118740910
[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745229
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155836386
4-(1-Methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155863976
N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide
CID 45187235

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one (CID 118739604) is 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one is Cn1cc(C2CC3(CCN(C(=O)c4ccsc4)CC3)NC2=O)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is IHUSFGUVXBJPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20-10-13(9-18-20)14-8-17(19-15(14)22)3-5-21(6-4-17)16(23)12-2-7-24-11-12/h2,7,9-11,14H,3-6,8H2,1H3,(H,19,22).
What are the key properties of 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one?
3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 344.44 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 118739604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).