1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone

C20H25N3O3S — CID 138013127

IUPAC1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sccc2-n2cccc2)CCC12CCOCC2
InChIInChI=1S/C20H25N3O3S/c1-16(24)23-12-11-22(10-5-20(23)6-13-26-14-7-20)19(25)18-17(4-15-27-18)21-8-2-3-9-21/h2-4,8-9,15H,5-7,10-14H2,1H3
InChIKeyDJEKSJWBBSZLHA-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.78
Rot. Bonds2

About 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone

1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone (PubChem CID 138013127) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone.

Molecular Properties

Compound Name1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone
PubChem CID138013127
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2sccc2-n2cccc2)CCC12CCOCC2
InChIInChI=1S/C20H25N3O3S/c1-16(24)23-12-11-22(10-5-20(23)6-13-26-14-7-20)19(25)18-17(4-15-27-18)21-8-2-3-9-21/h2-4,8-9,15H,5-7,10-14H2,1H3
InChIKeyDJEKSJWBBSZLHA-UHFFFAOYSA-N
XLogP2.78
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone?
The IUPAC name of 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone (CID 138013127) is 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone.
What is the SMILES notation for 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone?
The canonical SMILES for 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone is CC(=O)N1CCN(C(=O)c2sccc2-n2cccc2)CCC12CCOCC2.
What is the InChIKey of 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone?
The InChIKey is DJEKSJWBBSZLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-16(24)23-12-11-22(10-5-20(23)6-13-26-14-7-20)19(25)18-17(4-15-27-18)21-8-2-3-9-21/h2-4,8-9,15H,5-7,10-14H2,1H3.
What are the key properties of 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone?
1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone has a molecular weight of 387.51 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(3-pyrrol-1-ylthiophene-2-carbonyl)-3-oxa-7,10-diazaspiro[5.6]dodecan-7-yl]ethanone is sourced from PubChem (CID 138013127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).