N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C25H27FN4O4S — CID 3205481

IUPACN'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1
InChIInChI=1S/C25H27FN4O4S/c1-16(2)28-24(33)23(17-8-10-18(34-3)11-9-17)30(20-7-5-4-6-19(20)26)22(32)13-12-21(31)29-25-27-14-15-35-25/h4-11,14-16,23H,12-13H2,1-3H3,(H,28,33)(H,27,29,31)
InChIKeyHFYBMUUDCPQRCS-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.31
Rot. Bonds10

About N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205481) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205481
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1
InChIInChI=1S/C25H27FN4O4S/c1-16(2)28-24(33)23(17-8-10-18(34-3)11-9-17)30(20-7-5-4-6-19(20)26)22(32)13-12-21(31)29-25-27-14-15-35-25/h4-11,14-16,23H,12-13H2,1-3H3,(H,28,33)(H,27,29,31)
InChIKeyHFYBMUUDCPQRCS-UHFFFAOYSA-N
XLogP4.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205481) is N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(C(C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1.
What is the InChIKey of N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is HFYBMUUDCPQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-16(2)28-24(33)23(17-8-10-18(34-3)11-9-17)30(20-7-5-4-6-19(20)26)22(32)13-12-21(31)29-25-27-14-15-35-25/h4-11,14-16,23H,12-13H2,1-3H3,(H,28,33)(H,27,29,31).
What are the key properties of N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 498.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N'-[1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).