N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide

C30H36FN5O4S — CID 3622709

IUPACN-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C30H36FN5O4S/c1-4-40-26-8-6-5-7-25(26)34-13-15-35(16-14-34)28(38)17-24-20-41-30(32-24)33-27(37)19-36(18-21(2)3)29(39)22-9-11-23(31)12-10-22/h5-12,20-21H,4,13-19H2,1-3H3,(H,32,33,37)
InChIKeyXLQSPXWRSHGCSL-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.31
Rot. Bonds11

About N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide

N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 3622709) has the molecular formula C30H36FN5O4S and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
PubChem CID3622709
Molecular FormulaC30H36FN5O4S
Molecular Weight581.71 g/mol
Exact Mass581.25
IUPAC NameN-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C30H36FN5O4S/c1-4-40-26-8-6-5-7-25(26)34-13-15-35(16-14-34)28(38)17-24-20-41-30(32-24)33-27(37)19-36(18-21(2)3)29(39)22-9-11-23(31)12-10-22/h5-12,20-21H,4,13-19H2,1-3H3,(H,32,33,37)
InChIKeyXLQSPXWRSHGCSL-UHFFFAOYSA-N
XLogP4.31
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (CID 3622709) is N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is CCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CC(C)C)C(=O)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
The InChIKey is XLQSPXWRSHGCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4S/c1-4-40-26-8-6-5-7-25(26)34-13-15-35(16-14-34)28(38)17-24-20-41-30(32-24)33-27(37)19-36(18-21(2)3)29(39)22-9-11-23(31)12-10-22/h5-12,20-21H,4,13-19H2,1-3H3,(H,32,33,37).
What are the key properties of N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide?
N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 581.71 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 3622709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).