1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

C13H18N4O3S — CID 119414823

IUPAC1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCNCC1
InChIInChI=1S/C13H18N4O3S/c18-13(17-7-2-4-14-5-8-17)11-3-1-6-16-9-10-21(19,20)15-12(11)16/h1,3,6,14H,2,4-5,7-10H2
InChIKeyIXGACFHGOIWTGH-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.69
Rot. Bonds1

About 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone

1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (PubChem CID 119414823) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
PubChem CID119414823
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
SMILESO=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCNCC1
InChIInChI=1S/C13H18N4O3S/c18-13(17-7-2-4-14-5-8-17)11-3-1-6-16-9-10-21(19,20)15-12(11)16/h1,3,6,14H,2,4-5,7-10H2
InChIKeyIXGACFHGOIWTGH-UHFFFAOYSA-N
XLogP-0.69
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 25483040
N-[2-(methylamino)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide;hydrochloride
CID 119500598
1,4-diazepan-1-yl(1,3-oxazol-5-yl)methanone
CID 83617619
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
1,4-diazepan-1-yl-(3,4,5-trifluorophenyl)methanone
CID 63183784
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
4-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)-N,N-diethylbenzamide
CID 66823752
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
1,4-diazepan-1-yl(1,2-oxazol-5-yl)methanone
CID 28776622
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
1,4-diazepan-1-yl(thiadiazol-4-yl)methanone
CID 65214276

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone (CID 119414823) is 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
The InChIKey is IXGACFHGOIWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-13(17-7-2-4-14-5-8-17)11-3-1-6-16-9-10-21(19,20)15-12(11)16/h1,3,6,14H,2,4-5,7-10H2.
What are the key properties of 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone?
1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone has a molecular weight of 310.38 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone is sourced from PubChem (CID 119414823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).