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

C19H24N4O4S — CID 97442950

IUPAC5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCOCCCNC(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H24N4O4S/c1-27-10-4-9-20-19(24)18-16-12-22(11-14-7-8-14)28(25,26)17-6-3-2-5-15(17)23(16)13-21-18/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,20,24)
InChIKeyLDJPWTIXQKXSIF-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.55
Rot. Bonds7

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

5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 97442950) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID97442950
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCOCCCNC(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H24N4O4S/c1-27-10-4-9-20-19(24)18-16-12-22(11-14-7-8-14)28(25,26)17-6-3-2-5-15(17)23(16)13-21-18/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,20,24)
InChIKeyLDJPWTIXQKXSIF-UHFFFAOYSA-N
XLogP1.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 97442950) is 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is COCCCNC(=O)c1ncn2c1CN(CC1CC1)S(=O)(=O)c1ccccc1-2.
What is the InChIKey of 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is LDJPWTIXQKXSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-27-10-4-9-20-19(24)18-16-12-22(11-14-7-8-14)28(25,26)17-6-3-2-5-15(17)23(16)13-21-18/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,20,24).
What are the key properties of 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 97442950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).