1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C19H22N4O2S2 — CID 3871671

IUPAC1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1nnsc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C19H22N4O2S2/c1-14-17(27-21-20-14)18(25)23-10-7-19(13-23)5-8-22(9-6-19)16(24)3-2-15-4-11-26-12-15/h2-4,11-12H,5-10,13H2,1H3
InChIKeyPBVVOLSZFHPLND-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.08
Rot. Bonds3

About 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3871671) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3871671
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCc1nnsc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C19H22N4O2S2/c1-14-17(27-21-20-14)18(25)23-10-7-19(13-23)5-8-22(9-6-19)16(24)3-2-15-4-11-26-12-15/h2-4,11-12H,5-10,13H2,1H3
InChIKeyPBVVOLSZFHPLND-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)-1,2,3-thiadiazole-5-carboxamide
CID 49669350
(E)-N-((1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl)methyl)-3-(thiophen-2-yl)acrylamide
CID 49689764
(4-Methyl-1,2,3-thiadiazol-5-yl)(4-(thiophen-2-yl)piperidin-1-yl)methanone
CID 71786845
(4-Methyl-1,2,3-thiadiazol-5-yl)(4-(thiophen-3-yl)piperidin-1-yl)methanone
CID 71786955
(4-methyl-1,2,3-thiadiazol-5-yl)[(S)-2-(3-thienyl)-1,3-thiazolidin-3-yl]methanone
CID 99985669
1-[2-[3,5-Bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3829627
1-[2-(4-Phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3854556
1-[5-[2-(4-Methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3868403
(4-Methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 5018641
(E)-1-[2-[3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 5934450
(E)-1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 5940526
(E)-1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 5943189

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3871671) is 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is Cc1nnsc1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is PBVVOLSZFHPLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-14-17(27-21-20-14)18(25)23-10-7-19(13-23)5-8-22(9-6-19)16(24)3-2-15-4-11-26-12-15/h2-4,11-12H,5-10,13H2,1H3.
What are the key properties of 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 402.55 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).