methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate

C26H29FN4O5S — CID 87804353

IUPACmethyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2nc(CCCCCNC(=O)COCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C26H29FN4O5S/c1-35-24(33)19-6-5-8-21(14-19)29-25(34)31-26-30-22(17-37-26)7-3-2-4-13-28-23(32)16-36-15-18-9-11-20(27)12-10-18/h5-6,8-12,14,17H,2-4,7,13,15-16H2,1H3,(H,28,32)(H2,29,30,31,34)
InChIKeyUOTGFGVZQFPREV-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.76
Rot. Bonds13

About methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate

methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate (PubChem CID 87804353) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate
PubChem CID87804353
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC Namemethyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2nc(CCCCCNC(=O)COCc3ccc(F)cc3)cs2)c1
InChIInChI=1S/C26H29FN4O5S/c1-35-24(33)19-6-5-8-21(14-19)29-25(34)31-26-30-22(17-37-26)7-3-2-4-13-28-23(32)16-36-15-18-9-11-20(27)12-10-18/h5-6,8-12,14,17H,2-4,7,13,15-16H2,1H3,(H,28,32)(H2,29,30,31,34)
InChIKeyUOTGFGVZQFPREV-UHFFFAOYSA-N
XLogP4.76
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate (CID 87804353) is methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2nc(CCCCCNC(=O)COCc3ccc(F)cc3)cs2)c1.
What is the InChIKey of methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate?
The InChIKey is UOTGFGVZQFPREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-35-24(33)19-6-5-8-21(14-19)29-25(34)31-26-30-22(17-37-26)7-3-2-4-13-28-23(32)16-36-15-18-9-11-20(27)12-10-18/h5-6,8-12,14,17H,2-4,7,13,15-16H2,1H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate?
methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate has a molecular weight of 528.61 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 87804353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).