N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide

C29H33FN4O3 — CID 122488150

IUPACN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C29H33FN4O3/c30-23-12-10-20(11-13-23)24-19-26(24)31-14-4-5-25(29(36)34-16-2-1-3-17-34)33-27(35)21-6-8-22(9-7-21)28-32-15-18-37-28/h6-13,15,18,24-26,31H,1-5,14,16-17,19H2,(H,33,35)/t24-,25-,26+/m0/s1
InChIKeyMSQRECPBGOZDTF-KKUQBAQOSA-N
MW504.61 g/mol
LogP4.52
Rot. Bonds10

About N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide

N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (PubChem CID 122488150) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
PubChem CID122488150
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC NameN-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
SMILESO=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C29H33FN4O3/c30-23-12-10-20(11-13-23)24-19-26(24)31-14-4-5-25(29(36)34-16-2-1-3-17-34)33-27(35)21-6-8-22(9-7-21)28-32-15-18-37-28/h6-13,15,18,24-26,31H,1-5,14,16-17,19H2,(H,33,35)/t24-,25-,26+/m0/s1
InChIKeyMSQRECPBGOZDTF-KKUQBAQOSA-N
XLogP4.52
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415617
2-(3-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415641
2-(4-fluorophenyl)-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 44415668
(1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-2-yl)phenyl]-3-phenylcyclopropane-1-carboxamide
CID 60148788
CID 67143487
CID 67143487
2-(1-adamantyl)-N-[2-[4-[[2-[[4-(1,3-oxazol-2-yl)phenyl]methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 145965907
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1,3-oxazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506865
(9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 146048094
2-[4-[2-[4-[2-(4-Nitrophenyl)ethyl]piperazin-1-yl]ethyl]phenyl]-1,3-oxazole
CID 71452880
US10087191, Example 54
CID 124148482
N-(1-methoxypropan-2-yl)-3-(4-methylphenyl)-5-(1,3-oxazol-2-yl)benzamide
CID 25169508
US10519118, Example 172
CID 122488640

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide (CID 122488150) is N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide is O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ncco2)cc1.
What is the InChIKey of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?
The InChIKey is MSQRECPBGOZDTF-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H33FN4O3/c30-23-12-10-20(11-13-23)24-19-26(24)31-14-4-5-25(29(36)34-16-2-1-3-17-34)33-27(35)21-6-8-22(9-7-21)28-32-15-18-37-28/h6-13,15,18,24-26,31H,1-5,14,16-17,19H2,(H,33,35)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide?
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide has a molecular weight of 504.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 122488150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).