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

C23H23F3N4O2S — CID 155883489

IUPACN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1
InChIInChI=1S/C23H23F3N4O2S/c1-12(2)21(32)27-11-13-7-8-15(23(24,25)26)14(9-13)20-28-17(10-19(31)30-20)22-29-16-5-3-4-6-18(16)33-22/h3-9,12,17,20,28H,10-11H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyWAHWSDAQUSMXJL-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.44
Rot. Bonds5

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

N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883489) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883489
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC NameN-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1
InChIInChI=1S/C23H23F3N4O2S/c1-12(2)21(32)27-11-13-7-8-15(23(24,25)26)14(9-13)20-28-17(10-19(31)30-20)22-29-16-5-3-4-6-18(16)33-22/h3-9,12,17,20,28H,10-11H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyWAHWSDAQUSMXJL-UHFFFAOYSA-N
XLogP4.44
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 53239184
CID 53239184
Benzo[d]thiazol-2-yl(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 117606941
CID 135350813
CID 135350813
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]naphthalene-2-carboxamide
CID 137650571
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
CID 142442439
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
CID 145961573
US10710967, Example 263
CID 155883479
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 4573285
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611979
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612194
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612224
US10500194, Example 30
CID 135350633

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-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883489) is N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3nc4ccccc4s3)N2)c1.
What is the InChIKey of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is WAHWSDAQUSMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-12(2)21(32)27-11-13-7-8-15(23(24,25)26)14(9-13)20-28-17(10-19(31)30-20)22-29-16-5-3-4-6-18(16)33-22/h3-9,12,17,20,28H,10-11H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(1,3-benzothiazol-2-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 476.52 g/mol, XLogP of 4.44, 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-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).