N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

C17H22N4O3S — CID 97410656

IUPACN-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O3S/c1-4-5-10-19(2)17(22)16-14-11-20(3)25(23,24)15-9-7-6-8-13(15)21(14)12-18-16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBIZHMBZWOQJTPT-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.88
Rot. Bonds4

About N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 97410656) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID97410656
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCCCCN(C)C(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C17H22N4O3S/c1-4-5-10-19(2)17(22)16-14-11-20(3)25(23,24)15-9-7-6-8-13(15)21(14)12-18-16/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyBIZHMBZWOQJTPT-UHFFFAOYSA-N
XLogP1.88
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 97410656) is N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CCCCN(C)C(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is BIZHMBZWOQJTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-5-10-19(2)17(22)16-14-11-20(3)25(23,24)15-9-7-6-8-13(15)21(14)12-18-16/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,5-dimethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 97410656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).