4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide

C18H18N4O3S — CID 73403121

IUPAC4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)C2Cc3ccccc3CN2C1=O)Nc1nccs1
InChIInChI=1S/C18H18N4O3S/c23-15(20-17-19-7-9-26-17)6-3-8-21-16(24)14-10-12-4-1-2-5-13(12)11-22(14)18(21)25/h1-2,4-5,7,9,14H,3,6,8,10-11H2,(H,19,20,23)
InChIKeyKEBCMEVWZROVAB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.25
Rot. Bonds5

About 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide

4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 73403121) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID73403121
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)C2Cc3ccccc3CN2C1=O)Nc1nccs1
InChIInChI=1S/C18H18N4O3S/c23-15(20-17-19-7-9-26-17)6-3-8-21-16(24)14-10-12-4-1-2-5-13(12)11-22(14)18(21)25/h1-2,4-5,7,9,14H,3,6,8,10-11H2,(H,19,20,23)
InChIKeyKEBCMEVWZROVAB-UHFFFAOYSA-N
XLogP2.25
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide (CID 73403121) is 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCN1C(=O)C2Cc3ccccc3CN2C1=O)Nc1nccs1.
What is the InChIKey of 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is KEBCMEVWZROVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-15(20-17-19-7-9-26-17)6-3-8-21-16(24)14-10-12-4-1-2-5-13(12)11-22(14)18(21)25/h1-2,4-5,7,9,14H,3,6,8,10-11H2,(H,19,20,23).
What are the key properties of 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide?
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 370.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 73403121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).