2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

C24H32FN5OS — CID 126509740

IUPAC2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(CF)C2)s1
InChIInChI=1S/C24H32FN5OS/c1-3-4-7-18(12-17-14-26-21-9-6-5-8-20(17)21)28-23(31)22-15-27-24(32-22)30-11-10-29(2)19(13-25)16-30/h5-6,8-9,14-15,18-19,26H,3-4,7,10-13,16H2,1-2H3,(H,28,31)
InChIKeyVLUQWQLETFIPCG-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.25
Rot. Bonds9

About 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide

2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 126509740) has the molecular formula C24H32FN5OS and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID126509740
Molecular FormulaC24H32FN5OS
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC Name2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(CF)C2)s1
InChIInChI=1S/C24H32FN5OS/c1-3-4-7-18(12-17-14-26-21-9-6-5-8-20(17)21)28-23(31)22-15-27-24(32-22)30-11-10-29(2)19(13-25)16-30/h5-6,8-9,14-15,18-19,26H,3-4,7,10-13,16H2,1-2H3,(H,28,31)
InChIKeyVLUQWQLETFIPCG-UHFFFAOYSA-N
XLogP4.25
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide (CID 126509740) is 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(CF)C2)s1.
What is the InChIKey of 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is VLUQWQLETFIPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5OS/c1-3-4-7-18(12-17-14-26-21-9-6-5-8-20(17)21)28-23(31)22-15-27-24(32-22)30-11-10-29(2)19(13-25)16-30/h5-6,8-9,14-15,18-19,26H,3-4,7,10-13,16H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide?
2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126509740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).