N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C14H22N4O3S — CID 127714121

IUPACN-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCN(C)c1cccc(CNC(=O)N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H22N4O3S/c1-17(2)13-6-3-5-12(16-13)11-15-14(19)18-7-4-9-22(20,21)10-8-18/h3,5-6H,4,7-11H2,1-2H3,(H,15,19)
InChIKeyYYNSMNFHNDSSTK-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.48
Rot. Bonds3

About N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 127714121) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID127714121
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCN(C)c1cccc(CNC(=O)N2CCCS(=O)(=O)CC2)n1
InChIInChI=1S/C14H22N4O3S/c1-17(2)13-6-3-5-12(16-13)11-15-14(19)18-7-4-9-22(20,21)10-8-18/h3,5-6H,4,7-11H2,1-2H3,(H,15,19)
InChIKeyYYNSMNFHNDSSTK-UHFFFAOYSA-N
XLogP0.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 127714121) is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is CN(C)c1cccc(CNC(=O)N2CCCS(=O)(=O)CC2)n1.
What is the InChIKey of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is YYNSMNFHNDSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-17(2)13-6-3-5-12(16-13)11-15-14(19)18-7-4-9-22(20,21)10-8-18/h3,5-6H,4,7-11H2,1-2H3,(H,15,19).
What are the key properties of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 127714121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).