N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide

C25H27FN4O4S — CID 11952840

IUPACN-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCc1csc(NC(=O)NC(=O)c2ccccc2)n1
InChIInChI=1S/C25H27FN4O4S/c26-20-12-10-18(11-13-20)15-34-16-22(31)27-14-6-2-5-9-21-17-35-25(28-21)30-24(33)29-23(32)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,17H,2,5-6,9,14-16H2,(H,27,31)(H2,28,29,30,32,33)
InChIKeyRKWDQHXSVVNDBP-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.29
Rot. Bonds12

About N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide

N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide (PubChem CID 11952840) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide
PubChem CID11952840
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide
SMILESO=C(COCc1ccc(F)cc1)NCCCCCc1csc(NC(=O)NC(=O)c2ccccc2)n1
InChIInChI=1S/C25H27FN4O4S/c26-20-12-10-18(11-13-20)15-34-16-22(31)27-14-6-2-5-9-21-17-35-25(28-21)30-24(33)29-23(32)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,17H,2,5-6,9,14-16H2,(H,27,31)(H2,28,29,30,32,33)
InChIKeyRKWDQHXSVVNDBP-UHFFFAOYSA-N
XLogP4.29
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide?
The IUPAC name of N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide (CID 11952840) is N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide.
What is the SMILES notation for N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide?
The canonical SMILES for N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide is O=C(COCc1ccc(F)cc1)NCCCCCc1csc(NC(=O)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide?
The InChIKey is RKWDQHXSVVNDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c26-20-12-10-18(11-13-20)15-34-16-22(31)27-14-6-2-5-9-21-17-35-25(28-21)30-24(33)29-23(32)19-7-3-1-4-8-19/h1,3-4,7-8,10-13,17H,2,5-6,9,14-16H2,(H,27,31)(H2,28,29,30,32,33).
What are the key properties of N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide?
N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]pentyl]-1,3-thiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 11952840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).