N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C17H19N3O3S — CID 126469223

IUPACN-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)CC(CO)NC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H19N3O3S/c1-10(2)7-11(9-21)19-15(22)12-8-18-17-20(16(12)23)13-5-3-4-6-14(13)24-17/h3-6,8,10-11,21H,7,9H2,1-2H3,(H,19,22)
InChIKeyDKMWBBQBQFCCAT-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.05
Rot. Bonds5

About N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126469223) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126469223
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)CC(CO)NC(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H19N3O3S/c1-10(2)7-11(9-21)19-15(22)12-8-18-17-20(16(12)23)13-5-3-4-6-14(13)24-17/h3-6,8,10-11,21H,7,9H2,1-2H3,(H,19,22)
InChIKeyDKMWBBQBQFCCAT-UHFFFAOYSA-N
XLogP2.05
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126469223) is N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CC(C)CC(CO)NC(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is DKMWBBQBQFCCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10(2)7-11(9-21)19-15(22)12-8-18-17-20(16(12)23)13-5-3-4-6-14(13)24-17/h3-6,8,10-11,21H,7,9H2,1-2H3,(H,19,22).
What are the key properties of N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methylpentan-2-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126469223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).