N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H25FN4O3S — CID 3205407

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1nccs1
InChIInChI=1S/C21H25FN4O3S/c22-16-7-5-15(6-8-16)13-26(14-19(28)24-17-3-1-2-4-17)20(29)10-9-18(27)25-21-23-11-12-30-21/h5-8,11-12,17H,1-4,9-10,13-14H2,(H,24,28)(H,23,25,27)
InChIKeyFWAMHEXJUJDLCR-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.09
Rot. Bonds9

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205407) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205407
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1nccs1
InChIInChI=1S/C21H25FN4O3S/c22-16-7-5-15(6-8-16)13-26(14-19(28)24-17-3-1-2-4-17)20(29)10-9-18(27)25-21-23-11-12-30-21/h5-8,11-12,17H,1-4,9-10,13-14H2,(H,24,28)(H,23,25,27)
InChIKeyFWAMHEXJUJDLCR-UHFFFAOYSA-N
XLogP3.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclopentylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]thiadiazole-4-carboxamide
CID 1467660
N-ethyl-2-(4-fluorophenyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]acetamide
CID 814271
3-cyclopentyl-N-(cyclopropylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 814287
N-(cyclohexylmethyl)-3-cyclopentyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 42771456
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide;oxalic acid
CID 175654234
[(2R)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 4-oxo-4-(1,3-thiazol-2-ylamino)butanoate
CID 7412238
N'-[[(2S)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-N-(1,3-thiazol-2-yl)butanediamide
CID 7224314
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 3179721
4-amino-5-N-[2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3,5-dicarboxamide
CID 23770479
4-fluoro-N-[4-oxo-4-(1,3-thiazol-2-ylamino)butyl]benzamide
CID 60573098
N-(cyclohexylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4155344
2-[methyl-[(4-methylphenyl)methyl]amino]-N-(1,3-thiazol-2-yl)acetamide
CID 18134036

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205407) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCC1)Cc1ccc(F)cc1)Nc1nccs1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is FWAMHEXJUJDLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-16-7-5-15(6-8-16)13-26(14-19(28)24-17-3-1-2-4-17)20(29)10-9-18(27)25-21-23-11-12-30-21/h5-8,11-12,17H,1-4,9-10,13-14H2,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 432.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).