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

C27H29F4N5O2S — CID 164608212

IUPACN-[5-(1,3-benzothiazol-5-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(-c3ccc4scnc4c3)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)23-9-20(28)17(16-4-5-24-22(6-16)33-13-39-24)7-21(23)34-26(38)18-10-32-25(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?
InChIKeyPZSBDHKUIFROIP-MYMYQCDVSA-N
MW563.62 g/mol
LogP4.88
Rot. Bonds4

About N-[5-(1,3-benzothiazol-5-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-5-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608212) has the molecular formula C27H29F4N5O2S and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-5-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-5-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608212
Molecular FormulaC27H29F4N5O2S
Molecular Weight563.62 g/mol
Exact Mass563.20
IUPAC NameN-[5-(1,3-benzothiazol-5-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(-c3ccc4scnc4c3)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)23-9-20(28)17(16-4-5-24-22(6-16)33-13-39-24)7-21(23)34-26(38)18-10-32-25(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?
InChIKeyPZSBDHKUIFROIP-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-5-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

US11319299, Example 684
CID 137376826
US11319299, Example 682
CID 137377100
US11319299, Example 683
CID 137377237
US11319299, Example 677
CID 164608211
US11319299, Example 679
CID 164608213
5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 11719817
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)piperidin-1-yl]acetamide
CID 59942232
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-5-yl)-2-fluorophenyl]methyl]-4-fluoro-N-piperidin-4-ylbenzamide
CID 69063685
2-[amino-[2-(2,2-difluoroethyl)-4,4-difluoro-3-bicyclo[3.1.0]hex-2-enyl]amino]-N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
CID 89369881
N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7-tricyclo[4.3.0.02,4]nona-1(6),8-dienyl]acetamide
CID 90167952
(5-Piperidin-4-yl-1,3-benzothiazol-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 117749647

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-5-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-5-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608212) is N-[5-(1,3-benzothiazol-5-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-5-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-5-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(-c3ccc4scnc4c3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(1,3-benzothiazol-5-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is PZSBDHKUIFROIP-MYMYQCDVSA-N. The full InChI is InChI=1S/C27H29F4N5O2S/c1-14-11-36(12-15(2)35(14)3)23-9-20(28)17(16-4-5-24-22(6-16)33-13-39-24)7-21(23)34-26(38)18-10-32-25(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-5-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-5-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-5-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 164608212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).