N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide

C19H25N3O4 — CID 100747646

IUPACN-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)CCCNC(=O)C3CC3)C2)cc1
InChIInChI=1S/C19H25N3O4/c1-25-15-8-6-13(7-9-15)17-11-16(26-22-17)12-21-18(23)3-2-10-20-19(24)14-4-5-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyUIVUDFCSMYZNSW-INIZCTEOSA-N
MW359.43 g/mol
LogP1.61
Rot. Bonds9

About N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide

N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 100747646) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
PubChem CID100747646
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC NameN-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)CCCNC(=O)C3CC3)C2)cc1
InChIInChI=1S/C19H25N3O4/c1-25-15-8-6-13(7-9-15)17-11-16(26-22-17)12-21-18(23)3-2-10-20-19(24)14-4-5-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyUIVUDFCSMYZNSW-INIZCTEOSA-N
XLogP1.61
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.61
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

2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124847923
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 100747669
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
(5R)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503556
(5S)-3-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503557
methyl 4-[[2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]butanoate
CID 135973046
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100752355
3-(4-methoxyphenyl)-N-(3-thiophen-2-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133442

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide (CID 100747646) is N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide is COc1ccc(C2=NO[C@H](CNC(=O)CCCNC(=O)C3CC3)C2)cc1.
What is the InChIKey of N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is UIVUDFCSMYZNSW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-25-15-8-6-13(7-9-15)17-11-16(26-22-17)12-21-18(23)3-2-10-20-19(24)14-4-5-14/h6-9,14,16H,2-5,10-12H2,1H3,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide?
N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 100747646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).