N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

C19H24N4O3S — CID 97410659

IUPACN-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)CN1Cc2c(C(=O)NC3CCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N4O3S/c1-13(2)10-22-11-16-18(19(24)21-14-6-5-7-14)20-12-23(16)15-8-3-4-9-17(15)27(22,25)26/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,21,24)
InChIKeyPBSPGODEBNQKGE-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.31
Rot. Bonds4

About N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 97410659) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID97410659
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)CN1Cc2c(C(=O)NC3CCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C19H24N4O3S/c1-13(2)10-22-11-16-18(19(24)21-14-6-5-7-14)20-12-23(16)15-8-3-4-9-17(15)27(22,25)26/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,21,24)
InChIKeyPBSPGODEBNQKGE-UHFFFAOYSA-N
XLogP2.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98669650
5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 134075374
N-cyclopropyl-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98641796
[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
CID 97442882
N-cyclobutyl-6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 124522513
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442950
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131651837
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155868749
N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442856
[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 155902046

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 97410659) is N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CC(C)CN1Cc2c(C(=O)NC3CCC3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is PBSPGODEBNQKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-13(2)10-22-11-16-18(19(24)21-14-6-5-7-14)20-12-23(16)15-8-3-4-9-17(15)27(22,25)26/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 97410659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).