N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

C22H22F2N4O2S — CID 155883488

IUPACN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1F
InChIInChI=1S/C22H22F2N4O2S/c1-11(2)21(30)25-10-12-7-8-13(23)18(19(12)24)20-26-15(9-17(29)28-20)22-27-14-5-3-4-6-16(14)31-22/h3-8,11,15,20,26H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMOABFALRSOVRLV-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.70
Rot. Bonds5

About N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883488) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883488
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1F
InChIInChI=1S/C22H22F2N4O2S/c1-11(2)21(30)25-10-12-7-8-13(23)18(19(12)24)20-26-15(9-17(29)28-20)22-27-14-5-3-4-6-16(14)31-22/h3-8,11,15,20,26H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyMOABFALRSOVRLV-UHFFFAOYSA-N
XLogP3.70
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide 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-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (CID 155883488) is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1F.
What is the InChIKey of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is MOABFALRSOVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-11(2)21(30)25-10-12-7-8-13(23)18(19(12)24)20-26-15(9-17(29)28-20)22-27-14-5-3-4-6-16(14)31-22/h3-8,11,15,20,26H,9-10H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 444.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).