4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide

C13H22N6O2S — CID 46983078

IUPAC4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(=O)N(CCN(C)C)CC2)n1
InChIInChI=1S/C13H22N6O2S/c1-10-14-12(22-16-10)15-13(21)19-5-4-11(20)18(8-9-19)7-6-17(2)3/h4-9H2,1-3H3,(H,14,15,16,21)
InChIKeyUUZCAJNTWFSBMM-UHFFFAOYSA-N
MW326.43 g/mol
LogP0.47
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide

4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 46983078) has the molecular formula C13H22N6O2S and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID46983078
Molecular FormulaC13H22N6O2S
Molecular Weight326.43 g/mol
Exact Mass326.15
IUPAC Name4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1nsc(NC(=O)N2CCC(=O)N(CCN(C)C)CC2)n1
InChIInChI=1S/C13H22N6O2S/c1-10-14-12(22-16-10)15-13(21)19-5-4-11(20)18(8-9-19)7-6-17(2)3/h4-9H2,1-3H3,(H,14,15,16,21)
InChIKeyUUZCAJNTWFSBMM-UHFFFAOYSA-N
XLogP0.47
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 71926255
3-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 167933213
N,N-diethyl-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65267804
3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-N-propylpropanamide
CID 65268164
N,N-diethyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65271233
N,N-diethyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65271292
N,N-diethyl-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65271293
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]-N-propylpropanamide
CID 65276960
N-cyclopropyl-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propanamide
CID 71925921
1-Methyl-4-[2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-oxoethyl]piperazin-2-one
CID 75478152
(2S)-N-cyclopropyl-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propanamide
CID 96090087
(2R)-N-cyclopropyl-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propanamide
CID 98791755

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide (CID 46983078) is 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide is Cc1nsc(NC(=O)N2CCC(=O)N(CCN(C)C)CC2)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is UUZCAJNTWFSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2S/c1-10-14-12(22-16-10)15-13(21)19-5-4-11(20)18(8-9-19)7-6-17(2)3/h4-9H2,1-3H3,(H,14,15,16,21).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide?
4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 326.43 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46983078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).