(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone

C16H24ClN3OS — CID 91451296

IUPAC(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone
SMILESCC(C)CC1CNC2(CCN(C(=O)c3sccc3Cl)CC2)N1
InChIInChI=1S/C16H24ClN3OS/c1-11(2)9-12-10-18-16(19-12)4-6-20(7-5-16)15(21)14-13(17)3-8-22-14/h3,8,11-12,18-19H,4-7,9-10H2,1-2H3
InChIKeyMBOXYTKEPQLYJO-UHFFFAOYSA-N
MW341.91 g/mol
LogP2.94
Rot. Bonds3

About (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone

(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone (PubChem CID 91451296) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone
PubChem CID91451296
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone
SMILESCC(C)CC1CNC2(CCN(C(=O)c3sccc3Cl)CC2)N1
InChIInChI=1S/C16H24ClN3OS/c1-11(2)9-12-10-18-16(19-12)4-6-20(7-5-16)15(21)14-13(17)3-8-22-14/h3,8,11-12,18-19H,4-7,9-10H2,1-2H3
InChIKeyMBOXYTKEPQLYJO-UHFFFAOYSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone (CID 91451296) is (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone is CC(C)CC1CNC2(CCN(C(=O)c3sccc3Cl)CC2)N1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is MBOXYTKEPQLYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c1-11(2)9-12-10-18-16(19-12)4-6-20(7-5-16)15(21)14-13(17)3-8-22-14/h3,8,11-12,18-19H,4-7,9-10H2,1-2H3.
What are the key properties of (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone?
(3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 341.91 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[3-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 91451296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).