3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

C26H29N5O3S2 — CID 3773312

IUPAC3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1csc(-c3snnc3C)n1)C2
InChIInChI=1S/C26H29N5O3S2/c1-3-34-21-7-5-4-6-19(21)8-9-22(32)30-13-10-26(11-14-30)12-15-31(17-26)25(33)20-16-35-24(27-20)23-18(2)28-29-36-23/h4-9,16H,3,10-15,17H2,1-2H3
InChIKeyZXBQRWGZODLFLE-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.54
Rot. Bonds6

About 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one

3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (PubChem CID 3773312) has the molecular formula C26H29N5O3S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
PubChem CID3773312
Molecular FormulaC26H29N5O3S2
Molecular Weight523.68 g/mol
Exact Mass523.17
IUPAC Name3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one
SMILESCCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1csc(-c3snnc3C)n1)C2
InChIInChI=1S/C26H29N5O3S2/c1-3-34-21-7-5-4-6-19(21)8-9-22(32)30-13-10-26(11-14-30)12-15-31(17-26)25(33)20-16-35-24(27-20)23-18(2)28-29-36-23/h4-9,16H,3,10-15,17H2,1-2H3
InChIKeyZXBQRWGZODLFLE-UHFFFAOYSA-N
XLogP4.54
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one (CID 3773312) is 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is CCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)c1csc(-c3snnc3C)n1)C2.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
The InChIKey is ZXBQRWGZODLFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S2/c1-3-34-21-7-5-4-6-19(21)8-9-22(32)30-13-10-26(11-14-30)12-15-31(17-26)25(33)20-16-35-24(27-20)23-18(2)28-29-36-23/h4-9,16H,3,10-15,17H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one?
3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one has a molecular weight of 523.68 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[2-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 3773312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).