1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H21N5O2S — CID 56906495

IUPAC1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(Cc1ccc(-c3ccn[nH]3)s1)CC2
InChIInChI=1S/C17H21N5O2S/c1-2-22-16(24)19-15(23)17(22)6-9-21(10-7-17)11-12-3-4-14(25-12)13-5-8-18-20-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,18,20)(H,19,23,24)
InChIKeyZRHIJUYUHCJSBB-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.04
Rot. Bonds4

About 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 56906495) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID56906495
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(Cc1ccc(-c3ccn[nH]3)s1)CC2
InChIInChI=1S/C17H21N5O2S/c1-2-22-16(24)19-15(23)17(22)6-9-21(10-7-17)11-12-3-4-14(25-12)13-5-8-18-20-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,18,20)(H,19,23,24)
InChIKeyZRHIJUYUHCJSBB-UHFFFAOYSA-N
XLogP2.04
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-ol
CID 56755407
5-propyl-1'-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72866458
N-[(4R,5S)-5-hydroxy-4-methyl-9-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 137336138
(3S)-3-(2-methylphenyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 99934007
2-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperazin-1-yl]phenol
CID 91767079
1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-4-(thian-4-yl)piperazine
CID 77086729
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95206126
1'-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56887580
4-[1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azetidin-3-yl]pyridine
CID 131940360
2-(2-methoxyethyl)-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72855368
(4aR,7aS)-4-(2-methylpropyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133111971
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 56906495) is 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)NC(=O)C12CCN(Cc1ccc(-c3ccn[nH]3)s1)CC2.
What is the InChIKey of 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is ZRHIJUYUHCJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-2-22-16(24)19-15(23)17(22)6-9-21(10-7-17)11-12-3-4-14(25-12)13-5-8-18-20-13/h3-5,8H,2,6-7,9-11H2,1H3,(H,18,20)(H,19,23,24).
What are the key properties of 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 359.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 56906495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).