N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C21H29N3O2S2 — CID 3752492

IUPACN-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2
InChIInChI=1S/C21H29N3O2S2/c25-19(4-3-17-5-13-28-15-17)23-9-6-21(7-10-23)8-11-24(16-21)20(27)22-14-18-2-1-12-26-18/h3-5,13,15,18H,1-2,6-12,14,16H2,(H,22,27)
InChIKeyACAWCKXGPXQAAF-UHFFFAOYSA-N
MW419.62 g/mol
LogP3.13
Rot. Bonds4

About N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3752492) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3752492
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC NameN-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2
InChIInChI=1S/C21H29N3O2S2/c25-19(4-3-17-5-13-28-15-17)23-9-6-21(7-10-23)8-11-24(16-21)20(27)22-14-18-2-1-12-26-18/h3-5,13,15,18H,1-2,6-12,14,16H2,(H,22,27)
InChIKeyACAWCKXGPXQAAF-UHFFFAOYSA-N
XLogP3.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3860223
N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3379503
8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3672245
N-(oxolan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18168423
(4S,5R)-4-methyl-5-[6-oxo-6-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]hexyl]imidazolidin-2-one
CID 74225181
1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3320926
1-phenyl-4-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrrolidin-2-one
CID 3835086
3-thiophen-3-yl-1-(4-thiophen-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 71960797
3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 5018399
4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
CID 44757206
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3447081
2,2,2-trifluoro-N-[(1S)-2-oxo-1-phenyl-2-[8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decan-2-yl]ethyl]acetamide
CID 74228192

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3752492) is N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2.
What is the InChIKey of N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is ACAWCKXGPXQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c25-19(4-3-17-5-13-28-15-17)23-9-6-21(7-10-23)8-11-24(16-21)20(27)22-14-18-2-1-12-26-18/h3-5,13,15,18H,1-2,6-12,14,16H2,(H,22,27).
What are the key properties of N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 419.62 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3752492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).