8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

C16H22ClN3O2S — CID 11537704

IUPAC8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)c3sccc3Cl)CC2)NC1=O
InChIInChI=1S/C16H22ClN3O2S/c1-10(2)9-12-14(21)19-16(18-12)4-6-20(7-5-16)15(22)13-11(17)3-8-23-13/h3,8,10,12,18H,4-7,9H2,1-2H3,(H,19,21)
InChIKeyADCSFOILOJXODY-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.47
Rot. Bonds3

About 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 11537704) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID11537704
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC2(CCN(C(=O)c3sccc3Cl)CC2)NC1=O
InChIInChI=1S/C16H22ClN3O2S/c1-10(2)9-12-14(21)19-16(18-12)4-6-20(7-5-16)15(22)13-11(17)3-8-23-13/h3,8,10,12,18H,4-7,9H2,1-2H3,(H,19,21)
InChIKeyADCSFOILOJXODY-UHFFFAOYSA-N
XLogP2.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 11537704) is 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)CC1NC2(CCN(C(=O)c3sccc3Cl)CC2)NC1=O.
What is the InChIKey of 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is ADCSFOILOJXODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-10(2)9-12-14(21)19-16(18-12)4-6-20(7-5-16)15(22)13-11(17)3-8-23-13/h3,8,10,12,18H,4-7,9H2,1-2H3,(H,19,21).
What are the key properties of 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 355.89 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorothiophene-2-carbonyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 11537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).