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

C19H23FN4O3S — CID 3205475

IUPACN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O3S/c1-13(2)22-17(26)12-24(11-14-3-5-15(20)6-4-14)18(27)8-7-16(25)23-19-21-9-10-28-19/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyZXZUWFMWDNMEPJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.55
Rot. Bonds9

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

N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205475) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205475
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C19H23FN4O3S/c1-13(2)22-17(26)12-24(11-14-3-5-15(20)6-4-14)18(27)8-7-16(25)23-19-21-9-10-28-19/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyZXZUWFMWDNMEPJ-UHFFFAOYSA-N
XLogP2.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-2-({[(4-fluorophenyl)methyl]carbamoyl}amino)-4-methylpentanamide
CID 16098902
(2S)-2-[(benzylcarbamoyl)amino]-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
CID 16098903
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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205475) is N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(C)NC(=O)CN(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is ZXZUWFMWDNMEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c1-13(2)22-17(26)12-24(11-14-3-5-15(20)6-4-14)18(27)8-7-16(25)23-19-21-9-10-28-19/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,22,26)(H,21,23,25).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 406.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).