N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide

C24H31FN4O2S — CID 118452389

IUPACN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)s1
InChIInChI=1S/C24H31FN4O2S/c1-15-13-28(8-9-29(15)24(31)18-6-4-5-7-18)14-19-10-20(25)11-21(16(19)2)27-23(30)22-12-26-17(3)32-22/h10-12,15,18H,4-9,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyJQVJPIIBSPXCOJ-HNNXBMFYSA-N
MW458.60 g/mol
LogP4.37
Rot. Bonds5

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118452389) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID118452389
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC NameN-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)s1
InChIInChI=1S/C24H31FN4O2S/c1-15-13-28(8-9-29(15)24(31)18-6-4-5-7-18)14-19-10-20(25)11-21(16(19)2)27-23(30)22-12-26-17(3)32-22/h10-12,15,18H,4-9,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyJQVJPIIBSPXCOJ-HNNXBMFYSA-N
XLogP4.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 118452389) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)s1.
What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JQVJPIIBSPXCOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-15-13-28(8-9-29(15)24(31)18-6-4-5-7-18)14-19-10-20(25)11-21(16(19)2)27-23(30)22-12-26-17(3)32-22/h10-12,15,18H,4-9,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118452389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).