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

C22H22ClFN4O2S — CID 155883479

IUPACN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1F
InChIInChI=1S/C22H22ClFN4O2S/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)
InChIKeyMBIRDQBJJWHMHW-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.21
Rot. Bonds5

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

N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883479) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883479
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1F
InChIInChI=1S/C22H22ClFN4O2S/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)
InChIKeyMBIRDQBJJWHMHW-UHFFFAOYSA-N
XLogP4.21
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetamide
CID 10873705
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298
US10710967, Example 191
CID 155883409
US10710967, Example 237
CID 155883453
US10710967, Example 238
CID 155883454
1-acetyl-N-[1-[(4-chlorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-6-oxopyrimidin-5-yl]piperidine-4-carboxamide
CID 68017103
N-(1-acetylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxopyrimidine-5-carboxamide
CID 68017263
1-[(4-Chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione
CID 134823281
US10710967, Example 272
CID 155883488
US10710967, Example 273
CID 155883489
US11802122, Example 66A
CID 162509791
US20230312528, Example 66A
CID 162520815

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide (CID 155883479) is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)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]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is MBIRDQBJJWHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/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]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 460.96 g/mol, XLogP of 4.21, 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]-4-chloro-2-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).