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

C27H25F4N5O2S — CID 137377355

IUPACN-[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
SMILESC[C@@H]1CN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)ccc(F)c2-c2cccc3scnc23)C[C@H](C)N1C
InChIInChI=1S/C27H25F4N5O2S/c1-14-11-36(12-15(2)35(14)3)25-20(34-26(38)17-10-32-22(37)9-18(17)27(29,30)31)8-7-19(28)23(25)16-5-4-6-21-24(16)33-13-39-21/h4-10,13-15H,11-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+
InChIKeyOWWLVRGNDUJHRG-GASCZTMLSA-N
MW559.59 g/mol
LogP5.59
Rot. Bonds4

About 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

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 (PubChem CID 137377355) has the molecular formula C27H25F4N5O2S and a molecular weight of 559.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137377355
Molecular FormulaC27H25F4N5O2S
Molecular Weight559.59 g/mol
Exact Mass559.17
IUPAC NameN-[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
SMILESC[C@@H]1CN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)ccc(F)c2-c2cccc3scnc23)C[C@H](C)N1C
InChIInChI=1S/C27H25F4N5O2S/c1-14-11-36(12-15(2)35(14)3)25-20(34-26(38)17-10-32-22(37)9-18(17)27(29,30)31)8-7-19(28)23(25)16-5-4-6-21-24(16)33-13-39-21/h4-10,13-15H,11-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+
InChIKeyOWWLVRGNDUJHRG-GASCZTMLSA-N
XLogP5.59
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)ccc(F)c2-c2cccc3scnc23)C[C@H](C)N1C.
What is the InChIKey of 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?
The InChIKey is OWWLVRGNDUJHRG-GASCZTMLSA-N. The full InChI is InChI=1S/C27H25F4N5O2S/c1-14-11-36(12-15(2)35(14)3)25-20(34-26(38)17-10-32-22(37)9-18(17)27(29,30)31)8-7-19(28)23(25)16-5-4-6-21-24(16)33-13-39-21/h4-10,13-15H,11-12H2,1-3H3,(H,32,37)(H,34,38)/t14-,15+.
What are the key properties of 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?
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 has a molecular weight of 559.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137377355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).