10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H31N3O2S — CID 72841926

IUPAC10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(C(=O)CCCc1cccs1)CCN2C
InChIInChI=1S/C20H31N3O2S/c1-3-22-12-11-20(10-9-19(22)25)16-23(14-13-21(20)2)18(24)8-4-6-17-7-5-15-26-17/h5,7,15H,3-4,6,8-14,16H2,1-2H3
InChIKeyPQUSLJHJQHOUQH-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.62
Rot. Bonds5

About 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72841926) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72841926
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(C(=O)CCCc1cccs1)CCN2C
InChIInChI=1S/C20H31N3O2S/c1-3-22-12-11-20(10-9-19(22)25)16-23(14-13-21(20)2)18(24)8-4-6-17-7-5-15-26-17/h5,7,15H,3-4,6,8-14,16H2,1-2H3
InChIKeyPQUSLJHJQHOUQH-UHFFFAOYSA-N
XLogP2.62
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72841926) is 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CCC2(CCC1=O)CN(C(=O)CCCc1cccs1)CCN2C.
What is the InChIKey of 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is PQUSLJHJQHOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-3-22-12-11-20(10-9-19(22)25)16-23(14-13-21(20)2)18(24)8-4-6-17-7-5-15-26-17/h5,7,15H,3-4,6,8-14,16H2,1-2H3.
What are the key properties of 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 377.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1-methyl-4-(4-thiophen-2-ylbutanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72841926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).