N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C27H29F4N5O2S — CID 164608211

IUPACN-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccc4scnc34)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H29F4N5O2S/c1-14-11-36(12-15(2)35(14)3)22-9-20(28)17(16-5-4-6-23-25(16)33-13-39-23)7-21(22)34-26(38)18-10-32-24(37)8-19(18)27(29,30)31/h4-7,9,13-15,18-19H,8,10-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+,18?,19?
InChIKeyNCPHHFIPLIXGGF-MYMYQCDVSA-N
MW563.62 g/mol
LogP4.88
Rot. Bonds4

About N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608211) has the molecular formula C27H29F4N5O2S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608211
Molecular FormulaC27H29F4N5O2S
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC NameN-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccc4scnc34)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H29F4N5O2S/c1-14-11-36(12-15(2)35(14)3)22-9-20(28)17(16-5-4-6-23-25(16)33-13-39-23)7-21(22)34-26(38)18-10-32-24(37)8-19(18)27(29,30)31/h4-7,9,13-15,18-19H,8,10-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+,18?,19?
InChIKeyNCPHHFIPLIXGGF-MYMYQCDVSA-N
XLogP4.88
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

3-(1,3-benzothiazol-6-yl)-N-[5-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 77890071
US10500194, Example 30
CID 135350633
US11319299, Example 684
CID 137376826
US11319299, Example 682
CID 137377100
US11319299, Example 683
CID 137377237
US11319299, Example 678
CID 164608212
US11319299, Example 679
CID 164608213
2-[6-[3-(dimethylamino)phenyl]-1,3-benzothiazol-2-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]acetamide
CID 58470486
3-(1,3-Benzothiazol-6-yl)-1-ethyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 68262275
N-[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-pyridin-4-ylbutanamide
CID 90094785
N-[2-cyclohexyl-2-[[2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enamide
CID 135350634
N-[3-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377355

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608211) is N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cccc4scnc34)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is NCPHHFIPLIXGGF-MYMYQCDVSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-14-11-36(12-15(2)35(14)3)22-9-20(28)17(16-5-4-6-23-25(16)33-13-39-23)7-21(22)34-26(38)18-10-32-24(37)8-19(18)27(29,30)31/h4-7,9,13-15,18-19H,8,10-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+,18?,19?.
What are the key properties of N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).