2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid

C13H22N2O5S — CID 62823387

IUPAC2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c16-12(8-11-2-7-21(19,20)10-11)15-4-1-3-14(5-6-15)9-13(17)18/h11H,1-10H2,(H,17,18)
InChIKeyCYTWURJHJKCHMV-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.57
Rot. Bonds4

About 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823387) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823387
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c16-12(8-11-2-7-21(19,20)10-11)15-4-1-3-14(5-6-15)9-13(17)18/h11H,1-10H2,(H,17,18)
InChIKeyCYTWURJHJKCHMV-UHFFFAOYSA-N
XLogP-0.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593
2-(1,1-dioxothiolan-3-yl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55599995
2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid (CID 62823387) is 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)CC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CYTWURJHJKCHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-12(8-11-2-7-21(19,20)10-11)15-4-1-3-14(5-6-15)9-13(17)18/h11H,1-10H2,(H,17,18).
What are the key properties of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).