5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide

C27H31N3O3 — CID 95090581

IUPAC5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C27H31N3O3/c1-20(15-16-21-11-5-4-6-12-21)29-26(31)24-25(33-19-28-24)22-13-7-8-14-23(22)27(32)30-17-9-2-3-10-18-30/h4-8,11-14,19-20H,2-3,9-10,15-18H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyKUZOQTPURCSDTQ-HXUWFJFHSA-N
MW445.56 g/mol
LogP5.11
Rot. Bonds7

About 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide

5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 95090581) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID95090581
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C27H31N3O3/c1-20(15-16-21-11-5-4-6-12-21)29-26(31)24-25(33-19-28-24)22-13-7-8-14-23(22)27(32)30-17-9-2-3-10-18-30/h4-8,11-14,19-20H,2-3,9-10,15-18H2,1H3,(H,29,31)/t20-/m1/s1
InChIKeyKUZOQTPURCSDTQ-HXUWFJFHSA-N
XLogP5.11
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-[2-[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122822
[2-[4-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 53031921
N-[3-[benzyl(methyl)amino]propyl]-5-[2-(piperidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 53122841
azepan-1-yl-[2-[4-(4-benzylpiperidine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122967
N-[(2-fluorophenyl)methyl]-5-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 53122805
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53122961
azepan-1-yl-[2-[4-(4-phenylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]phenyl]methanone
CID 53122960
5-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide
CID 51492681
5-(2-methoxyphenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 126468353
[2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090567
[2-[4-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-oxazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 95090568
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide (CID 95090581) is 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide is C[C@H](CCc1ccccc1)NC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is KUZOQTPURCSDTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20(15-16-21-11-5-4-6-12-21)29-26(31)24-25(33-19-28-24)22-13-7-8-14-23(22)27(32)30-17-9-2-3-10-18-30/h4-8,11-14,19-20H,2-3,9-10,15-18H2,1H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide?
5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepane-1-carbonyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 95090581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).