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

C24H24N4O2S2 — CID 3854556

IUPAC1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1snnc1-c1ccccc1)C2
InChIInChI=1S/C24H24N4O2S2/c29-20(7-6-18-8-15-31-16-18)27-12-9-24(10-13-27)11-14-28(17-24)23(30)22-21(25-26-32-22)19-4-2-1-3-5-19/h1-8,15-16H,9-14,17H2
InChIKeyDNVIJNSTRFDOQZ-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.43
Rot. Bonds4

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

1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3854556) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3854556
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC Name1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1snnc1-c1ccccc1)C2
InChIInChI=1S/C24H24N4O2S2/c29-20(7-6-18-8-15-31-16-18)27-12-9-24(10-13-27)11-14-28(17-24)23(30)22-21(25-26-32-22)19-4-2-1-3-5-19/h1-8,15-16H,9-14,17H2
InChIKeyDNVIJNSTRFDOQZ-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenylthiadiazole-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-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3854556) is 1-[2-(4-phenylthiadiazole-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-phenylthiadiazole-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-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)c1snnc1-c1ccccc1)C2.
What is the InChIKey of 1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is DNVIJNSTRFDOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c29-20(7-6-18-8-15-31-16-18)27-12-9-24(10-13-27)11-14-28(17-24)23(30)22-21(25-26-32-22)19-4-2-1-3-5-19/h1-8,15-16H,9-14,17H2.
What are the key properties of 1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 464.62 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3854556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).