[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone

C24H21FN4O2S — CID 46880771

IUPAC[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H21FN4O2S/c1-15-13-28(24(31)21-14-32-22(27-21)18-4-2-3-5-19(18)25)10-11-29(15)23(30)17-7-6-16-8-9-26-20(16)12-17/h2-9,12,14-15,26H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyZKMQYKBYHFLJRB-HNNXBMFYSA-N
MW448.52 g/mol
LogP4.42
Rot. Bonds3

About [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone

[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 46880771) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID46880771
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
SMILESC[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C24H21FN4O2S/c1-15-13-28(24(31)21-14-32-22(27-21)18-4-2-3-5-19(18)25)10-11-29(15)23(30)17-7-6-16-8-9-26-20(16)12-17/h2-9,12,14-15,26H,10-11,13H2,1H3/t15-/m0/s1
InChIKeyZKMQYKBYHFLJRB-HNNXBMFYSA-N
XLogP4.42
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone (CID 46880771) is [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone is C[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is ZKMQYKBYHFLJRB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-15-13-28(24(31)21-14-32-22(27-21)18-4-2-3-5-19(18)25)10-11-29(15)23(30)17-7-6-16-8-9-26-20(16)12-17/h2-9,12,14-15,26H,10-11,13H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone?
[(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 448.52 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 46880771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).