N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C19H20ClF3N4O2S — CID 155883267

IUPACN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)s3)N2)c1
InChIInChI=1S/C19H20ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-5,8-9,13,16,26H,6-7H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCBSSCUQWKQNCKM-UHFFFAOYSA-N
MW460.91 g/mol
LogP3.94
Rot. Bonds5

About N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883267) has the molecular formula C19H20ClF3N4O2S and a molecular weight of 460.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883267
Molecular FormulaC19H20ClF3N4O2S
Molecular Weight460.91 g/mol
Exact Mass460.09
IUPAC NameN-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)s3)N2)c1
InChIInChI=1S/C19H20ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-5,8-9,13,16,26H,6-7H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCBSSCUQWKQNCKM-UHFFFAOYSA-N
XLogP3.94
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

US10710967, Example 292
CID 155883507
US10710967, Example 302
CID 155883517
US10710967, Example 233
CID 155903281
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289469
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118303004
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118303052
N-[2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-chloro-6-fluoro-benzamide
CID 124183610
US10710967, Example 239
CID 155883455
US10710967, Example 293
CID 155883508
US10710967, Example 52
CID 155883276
US20240246932, Example 62B
CID 166110791
US20240246932, Example 62A
CID 166110818

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883267) is N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(C(F)(F)F)s3)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is CBSSCUQWKQNCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2S/c1-9(2)17(29)24-7-10-3-4-12(20)11(5-10)16-26-13(6-15(28)27-16)14-8-25-18(30-14)19(21,22)23/h3-5,8-9,13,16,26H,6-7H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 460.91 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).