2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C14H22N2O2S — CID 80731030

IUPAC2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCC1(CN2CCC(=O)N3CCCC3C2=O)CCCS1
InChIInChI=1S/C14H22N2O2S/c1-14(6-3-9-19-14)10-15-8-5-12(17)16-7-2-4-11(16)13(15)18/h11H,2-10H2,1H3
InChIKeyYWZGNHAYHDLAPL-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.50
Rot. Bonds2

About 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 80731030) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID80731030
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCC1(CN2CCC(=O)N3CCCC3C2=O)CCCS1
InChIInChI=1S/C14H22N2O2S/c1-14(6-3-9-19-14)10-15-8-5-12(17)16-7-2-4-11(16)13(15)18/h11H,2-10H2,1H3
InChIKeyYWZGNHAYHDLAPL-UHFFFAOYSA-N
XLogP1.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 80731030) is 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CC1(CN2CCC(=O)N3CCCC3C2=O)CCCS1.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is YWZGNHAYHDLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(6-3-9-19-14)10-15-8-5-12(17)16-7-2-4-11(16)13(15)18/h11H,2-10H2,1H3.
What are the key properties of 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 282.41 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 80731030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).