1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

C19H22N4O3S2 — CID 3868403

IUPAC1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2snnc2C)C3)s1
InChIInChI=1S/C19H22N4O3S2/c1-12-16(28-21-20-12)18(26)23-10-7-19(11-23)5-8-22(9-6-19)17(25)15-4-3-14(27-15)13(2)24/h3-4H,5-11H2,1-2H3
InChIKeyNVYZACLPVQVBMX-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.88
Rot. Bonds3

About 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone

1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (PubChem CID 3868403) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
PubChem CID3868403
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2snnc2C)C3)s1
InChIInChI=1S/C19H22N4O3S2/c1-12-16(28-21-20-12)18(26)23-10-7-19(11-23)5-8-22(9-6-19)17(25)15-4-3-14(27-15)13(2)24/h3-4H,5-11H2,1-2H3
InChIKeyNVYZACLPVQVBMX-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone (CID 3868403) is 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2snnc2C)C3)s1.
What is the InChIKey of 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is NVYZACLPVQVBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-12-16(28-21-20-12)18(26)23-10-7-19(11-23)5-8-22(9-6-19)17(25)15-4-3-14(27-15)13(2)24/h3-4H,5-11H2,1-2H3.
What are the key properties of 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone?
1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 3868403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).