N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide

C22H21FN6OS — CID 59332061

IUPACN-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CN(c2ccc(F)cc2NC(=O)c2csc(-n3cc4ccccc4n3)n2)CCN1
InChIInChI=1S/C22H21FN6OS/c1-14-11-28(9-8-24-14)20-7-6-16(23)10-18(20)25-21(30)19-13-31-22(26-19)29-12-15-4-2-3-5-17(15)27-29/h2-7,10,12-14,24H,8-9,11H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyJSIGYSDETLMUKX-AWEZNQCLSA-N
MW436.52 g/mol
LogP3.67
Rot. Bonds4

About N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide

N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 59332061) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
PubChem CID59332061
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC NameN-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CN(c2ccc(F)cc2NC(=O)c2csc(-n3cc4ccccc4n3)n2)CCN1
InChIInChI=1S/C22H21FN6OS/c1-14-11-28(9-8-24-14)20-7-6-16(23)10-18(20)25-21(30)19-13-31-22(26-19)29-12-15-4-2-3-5-17(15)27-29/h2-7,10,12-14,24H,8-9,11H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyJSIGYSDETLMUKX-AWEZNQCLSA-N
XLogP3.67
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide (CID 59332061) is N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide is C[C@H]1CN(c2ccc(F)cc2NC(=O)c2csc(-n3cc4ccccc4n3)n2)CCN1.
What is the InChIKey of N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JSIGYSDETLMUKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-14-11-28(9-8-24-14)20-7-6-16(23)10-18(20)25-21(30)19-13-31-22(26-19)29-12-15-4-2-3-5-17(15)27-29/h2-7,10,12-14,24H,8-9,11H2,1H3,(H,25,30)/t14-/m0/s1.
What are the key properties of N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide?
N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[(3S)-3-methylpiperazin-1-yl]phenyl]-2-indazol-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).