10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

C19H29N3O3S — CID 72854082

IUPAC10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(C(=O)c1ccc(CSC)o1)CCN2C
InChIInChI=1S/C19H29N3O3S/c1-4-21-10-9-19(8-7-17(21)23)14-22(12-11-20(19)2)18(24)16-6-5-15(25-16)13-26-3/h5-6H,4,7-14H2,1-3H3
InChIKeyJESZGXFVKVBSAC-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.30
Rot. Bonds4

About 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one

10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72854082) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72854082
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCN1CCC2(CCC1=O)CN(C(=O)c1ccc(CSC)o1)CCN2C
InChIInChI=1S/C19H29N3O3S/c1-4-21-10-9-19(8-7-17(21)23)14-22(12-11-20(19)2)18(24)16-6-5-15(25-16)13-26-3/h5-6H,4,7-14H2,1-3H3
InChIKeyJESZGXFVKVBSAC-UHFFFAOYSA-N
XLogP2.30
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72854082) is 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CCN1CCC2(CCC1=O)CN(C(=O)c1ccc(CSC)o1)CCN2C.
What is the InChIKey of 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is JESZGXFVKVBSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-21-10-9-19(8-7-17(21)23)14-22(12-11-20(19)2)18(24)16-6-5-15(25-16)13-26-3/h5-6H,4,7-14H2,1-3H3.
What are the key properties of 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 379.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1-methyl-4-[5-(methylsulfanylmethyl)furan-2-carbonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72854082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).