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

C29H34FN5O5S — CID 5082011

IUPACN-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CCOC)C(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H34FN5O5S/c1-3-40-25-7-5-4-6-24(25)33-12-14-34(15-13-33)27(37)18-23-20-41-29(31-23)32-26(36)19-35(16-17-39-2)28(38)21-8-10-22(30)11-9-21/h4-11,20H,3,12-19H2,1-2H3,(H,31,32,36)
InChIKeyVGVIHIULHBDRRY-UHFFFAOYSA-N
MW583.69 g/mol
LogP3.30
Rot. Bonds12

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-methoxyethyl)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-methoxyethyl)benzamide (PubChem CID 5082011) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 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-methoxyethyl)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-methoxyethyl)benzamide
PubChem CID5082011
Molecular FormulaC29H34FN5O5S
Molecular Weight583.69 g/mol
Exact Mass583.23
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-methoxyethyl)benzamide
SMILESCCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CCOC)C(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H34FN5O5S/c1-3-40-25-7-5-4-6-24(25)33-12-14-34(15-13-33)27(37)18-23-20-41-29(31-23)32-26(36)19-35(16-17-39-2)28(38)21-8-10-22(30)11-9-21/h4-11,20H,3,12-19H2,1-2H3,(H,31,32,36)
InChIKeyVGVIHIULHBDRRY-UHFFFAOYSA-N
XLogP3.30
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxyethyl)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-methoxyethyl)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-methoxyethyl)benzamide (CID 5082011) 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-methoxyethyl)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-methoxyethyl)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-methoxyethyl)benzamide is CCOc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)CN(CCOC)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-methoxyethyl)benzamide?
The InChIKey is VGVIHIULHBDRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-3-40-25-7-5-4-6-24(25)33-12-14-34(15-13-33)27(37)18-23-20-41-29(31-23)32-26(36)19-35(16-17-39-2)28(38)21-8-10-22(30)11-9-21/h4-11,20H,3,12-19H2,1-2H3,(H,31,32,36).
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-methoxyethyl)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-methoxyethyl)benzamide has a molecular weight of 583.69 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyethyl)benzamide is sourced from PubChem (CID 5082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).