2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine

C12H23N5O3S — CID 107053129

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCOCCNCC(Cc1nnn(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N5O3S/c1-17-15-12(14-16-17)7-11(8-13-4-5-20-2)10-3-6-21(18,19)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyXURIQPQIMYVNJJ-UHFFFAOYSA-N
MW317.42 g/mol
LogP-0.96
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine (PubChem CID 107053129) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
PubChem CID107053129
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
SMILESCOCCNCC(Cc1nnn(C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23N5O3S/c1-17-15-12(14-16-17)7-11(8-13-4-5-20-2)10-3-6-21(18,19)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyXURIQPQIMYVNJJ-UHFFFAOYSA-N
XLogP-0.96
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine 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

2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846
2-cyclopentyl-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053577
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
1-(1,1-dioxothiolan-3-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107050587
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(oxolan-2-yl)propan-1-amine
CID 62725175
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
CID 79431152
N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
CID 107052855
3-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-propylpropan-1-amine
CID 62528648
2-N-[2-(1,1-dioxothiolan-3-yl)ethyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 113407660

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine (CID 107053129) is 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine is COCCNCC(Cc1nnn(C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine?
The InChIKey is XURIQPQIMYVNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-17-15-12(14-16-17)7-11(8-13-4-5-20-2)10-3-6-21(18,19)9-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine has a molecular weight of 317.42 g/mol, XLogP of -0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine is sourced from PubChem (CID 107053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).